kyoroski: 3月 2011

2011/03/31

[GAMESS] methylidenecyclooctane (メチリデンシクロオクタン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of methylidenecyclooctane (メチリデンシクロオクタン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -5.3608571811 4.1223695675 -0.3456539617
C 6.0 -6.6366869965 4.7750650283 0.1250953482
C 6.0 -4.8415075384 2.9522121138 0.4469536870
C 6.0 -4.6573771748 4.6337528405 -1.3709815012
H 1.0 -5.0053507249 5.5029524916 -1.9199813705
H 1.0 -3.7172069145 4.1929998370 -1.6909106301
C 6.0 -5.3201611467 1.5897954043 -0.0487017941
H 1.0 -5.0862090580 3.0764652256 1.5089785610
H 1.0 -3.7432722785 2.9551755289 0.4074850274
C 6.0 -6.8019425112 1.3011419522 0.1894545720
H 1.0 -4.7455437784 0.8298533220 0.4973699511
H 1.0 -5.0687425353 1.4542170380 -1.1077975297
C 6.0 -7.8602380083 4.4516509812 -0.7294914191
H 1.0 -6.4873722954 5.8635120176 0.1035226514
H 1.0 -6.8319965354 4.5357757168 1.1773484651
C 6.0 -8.5264728564 3.1107791548 -0.4273721885
H 1.0 -7.6203566365 4.5181035388 -1.7979015590
H 1.0 -8.6082778176 5.2328599747 -0.5394843819
C 6.0 -7.7449233372 1.8747067405 -0.8718028339
H 1.0 -7.2305469309 2.0520099485 -1.8230105402
H 1.0 -8.4920336167 1.0960304894 -1.0790791722
H 1.0 -8.7901143431 3.0468789418 0.6349320868
H 1.0 -9.4801320287 3.1055107197 -0.9723516267
H 1.0 -7.0982770505 1.6009745534 1.2010614855
H 1.0 -6.9132919685 0.2086080871 0.1571769699
$END
to here -----

Results of geometrical optimization...
HOMO (-6.23 eV):

LUMO (+0.60 eV):

Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/

第162回 IRC計算方法習得

GAMESS、IRC計算に使う$HESSがどのファイルにあるのかを知れば怖いものなし、たぶん(.datファイルにある）。

☆Done
DFT計算12ジョブ投入、12ジョブ解析、論文書き、雑務。

☆レガシーメディア
「新化学技術推進協会」が４月発足、ＧＳＣを活動の中核に（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/03/31-1027.html

工作・鍛圧機械１１社の２月受注、７３％増で１５カ月連続プラス（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0120110331babc.html

東日本大震災／ＮＴＴグループ、通信インフラを来月中にも復旧（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0220110331agbi.html

広島大と広島県、事業運営組織立ち上げ－共同研究・人材育成を推進（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110331eabx.html

☆Weblog
第1146回　悪化するPIIGS危機（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63075053.html

すざくもがんばってるね!(b^ー°)（アマチュアサイエンティスト）
http://page-only-one.cocolog-nifty.com/imotora7/2011/03/b-2f2d.html

☆論文・総説
Chiral Phosphoric Acid Catalyzed Enantioselective Synthesis of β-Amino-α,α-difluoro Carbonyl Compounds (Org. Lett.)
http://pubs.acs.org/doi/abs/10.1021/ol200374m

A Domino Process for Benzyne Preparation: Dual Activation of o-(Trimethylsilyl)phenols by Nonafluorobutanesulfonyl Fluoride (Org. Lett.)
http://pubs.acs.org/doi/abs/10.1021/ol200252c

2011/03/30

[GAMESS] methylidenecyclopentane (メチリデンシクロペンタン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of methylidenecyclopentane (メチリデンシクロペンタン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -1.6704523726 3.3534702979 0.1663525204
C 6.0 -3.1489594892 3.2643595947 -0.1922730074
C 6.0 -3.5592048330 1.8809096592 0.2928750509
H 1.0 -3.2824164287 3.3388982911 -1.2787728810
H 1.0 -3.7363975179 4.0597380829 0.2759756571
C 6.0 -1.2024193211 1.9302926541 0.0327167250
H 1.0 -1.5528469651 3.6879602227 1.2031999567
H 1.0 -1.1386432034 4.0404370227 -0.4981342569
C 6.0 -2.3756684813 0.9962942161 -0.0807048577
H 1.0 -4.4915562449 1.5393665434 -0.1664405830
H 1.0 -3.7002366682 1.8885127836 1.3809486031
H 1.0 -2.4759155686 0.6481386901 -1.1148595116
H 1.0 -2.2969205749 0.1324385643 0.5859360718
C 6.0 0.0802180282 1.5488181988 0.0137219358
H 1.0 0.8846606666 2.2722869734 0.0987213409
H 1.0 0.3552895827 0.5032185648 -0.0875749979
$END was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----

to here -----

Results of geometrical optimization...
HOMO (-6.26 eV):

LUMO (+0.68 eV):

第161回 M2全員巣立つ

☆Done
DFT計算5ジョブ投入・解析、論文書き、片付け、雑務。

☆レガシーメディア
東日本大震災化学工学会夏場の電力不足で緊急提言（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/03/30-1023.html

東日本大震災ＥＯ・ＥＧ国内生産が７割減（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/03/30-1017.html

東日本大震災／日立、事業所（茨城）再開－来月末に通常稼働目（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0320110330bjac.html

パナ電工と出光、照明用有機ＥＬで新会社（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0320110330agbd.html

☆Weblog
第1145回　ポルトガル再格下げ（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63070206.html

いろいろとご紹介（有機化学美術館・分館）
http://blog.livedoor.jp/route408/archives/51794857.html

☆論文・総説
Silver-free synthesis of nitrate-containing room-temperature ionic liquids (New J. Chem.)
http://pubs.rsc.org/en/content/articlelanding/2011/nj/c0nj00881h

2011/03/29

[GAMESS] methylidenecyclohexane (メチリデンシクロヘキサン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of methylidenecyclohexane (メチリデンシクロヘキサン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -5.1681736010 4.2793674770 -0.2047804744
C 6.0 -6.6052613070 4.6246143054 0.0943734255
C 6.0 -4.7805878973 2.8552907355 0.1045604047
C 6.0 -4.3059093079 5.1656057737 -0.7258799654
H 1.0 -4.6055259827 6.1849495758 -0.9496094059
H 1.0 -3.2765569223 4.8962916766 -0.9421933537
C 6.0 -5.7375444636 1.8733625158 -0.5727586469
H 1.0 -4.8097622650 2.7083000866 1.1911958289
H 1.0 -3.7548355729 2.6407339950 -0.2179526155
C 6.0 -7.1984995298 2.1852992272 -0.2444361977
H 1.0 -5.5003038988 0.8512776391 -0.2557045555
H 1.0 -5.5943767124 1.9113906276 -1.6600035805
C 6.0 -7.5533713039 3.6340966964 -0.5828749012
H 1.0 -8.5840726146 3.8414951742 -0.2728667065
H 1.0 -7.5135437247 3.7723093880 -1.6706960380
H 1.0 -7.3793300696 2.0049376429 0.8221426631
H 1.0 -7.8544284477 1.5056548368 -0.8002759107
H 1.0 -6.8494267574 5.6414546294 -0.2352251142
H 1.0 -6.7575235888 4.5969928747 1.1803243299
$END
to here -----

Results of geometrical optimization...
HOMO (-6.37 eV):

LUMO (+0.85 eV):

第160回新M1さん来る

私より多くのことを知っているかもしれない。

☆Done
DFT計算1ジョブ解析、論文書き、実験台片付け、雑務。

☆レガシーメディア
住友化学　カプロラクタム、愛媛で１系列が停止、原料過水の調達に支障（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/03/29-989.html

東日本大震災／福島原発に監視ロボ－空中・不整地の放射線測定で投入（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0120110329aaaw.html

「こうのとり」２号機、あす大気圏再突入－ＪＡＸＡ（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110329eaak.html

☆Weblog
第1144回　政権交代ドミノの予兆（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63064846.html

中国、レアアース資源税を大幅アップ、環境規制も（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2011/03/post-fa8b.html

Palau’amine structure (Computational Organic Chemistry)
http://comporgchem.com/blog/?p=1418

☆論文・総説
Ionic Quenching of Naphthalene Fluorescence in Sodium Dodecyl Sulfate Micelles (J. Phys. Chem. A)
http://pubs.acs.org/doi/abs/10.1021/jp109759f

An Investigation into the One-Pot Heck Olefination−Hydrogenation Reaction (J. Org. Chem.)
http://pubs.acs.org/doi/abs/10.1021/jo200023r

A Selective Colorimetric Hg2+ Probe Featuring a Styryl Dithiaazacrown Containing Platinum(II) Terpyridine Complex through Modulation of the Relative Strength of ICT and MLCT Transitions (Inorg. Chem.)
http://pubs.acs.org/doi/abs/10.1021/ic101908p

2011/03/28

[GAMESS] allenyltrimethylsilane (アレニルトリメチルシラン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of allenyltrimethylsilane (アレニルトリメチルシラン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -11.9254451006 2.5565710579 0.1437972841
C 6.0 -10.7747555466 1.9558862661 0.1521586802
C 6.0 -9.6325959410 1.3403754793 0.1641770700
H 1.0 -9.5679289982 0.2855729705 0.3991191132
Si 14.0 -8.0719173194 2.2378019883 -0.2127572976
H 1.0 -11.9852591485 3.6375921499 0.1884455274
H 1.0 -12.8452809818 1.9862027034 0.0927629510
C 6.0 -8.3867616818 4.0361797853 -0.6499135140
C 6.0 -7.2122866933 1.4030434213 -1.6617146734
C 6.0 -6.9390218832 2.1669575329 1.2860369996
H 1.0 -9.0330370942 4.1162311262 -1.5291766158
H 1.0 -7.4448005947 4.5461969271 -0.8730909944
H 1.0 -8.8685019967 4.5608833890 0.1806345422
H 1.0 -7.8453005288 1.4294818516 -2.5536838466
H 1.0 -6.9891151584 0.3575754780 -1.4289208904
H 1.0 -6.2714074865 1.9107857873 -1.8939834532
H 1.0 -7.4089762732 2.6487715331 2.1486012606
H 1.0 -5.9955006805 2.6804934677 1.0785475469
H 1.0 -6.7134557100 1.1298762678 1.5517267135
$END
to here -----

Results of geometrical optimization...
HOMO (-6.53 eV):

LUMO (+0.38 eV):

第159回 CONOPT使えるかどうか

小さいモデルで試した。「超新星爆発」に終わったorz

☆Done
DFT計算15ジョブ投入・16ジョブ解析、実験台片付け、論文書き、雑務。

☆レガシーメディア
過水ひっ迫深刻設備能力の75％が停止（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/03/28-983.html

東日本大震災／停電対応に大学苦慮－総量規制か計画停電か（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110328eaab.html

東日本大震災／ＵＤトラックス、計画停電で新シフト（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0420110325beao.html

シャボン玉石けん、非合成系山火事消火剤を開発－米で申請（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0520110325caab.html

☆Weblog
第1143回　今週の予定（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63060178.html

新日鉄化学大分のBTXとSM事業、昭電とのJVに（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2011/03/btxsmjv-c8d7.html

石油業界の状況（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2011/03/post-d9f9.html

☆論文・総説
A Crystalline σ Complex of Copper (J. Am. Chem. Soc.)
http://pubs.acs.org/doi/abs/10.1021/ja200789z

P−C Bond Activation Chemistry: Evidence for 1,1-Carboboration Reactions Proceeding with Phosphorus−Carbon Bond Cleavage (J. Am. Chem. Soc.)
http://pubs.acs.org/doi/abs/10.1021/ja1110283

2011/03/27

[GAMESS] 1-silacycloprop-2-ene (1-シラシクロプロプ-2-エン)

LUMO (+0.19 eV):

2011/03/26

[GAMESS] vinyl fluoride (フッ化ビニル)

LUMO (+0.68 eV):

2011/03/25

[GAMESS] vinyl chloride (塩化ビニル)

LUMO (+0.05 eV):

第158回花粉症

今年のはきっついなぁ。

☆Done
DFT計算1ジョブ投入、論文書き、雑務。

☆レガシーメディア
東北大金研、兵庫県大と協定－関西で産学官連携拡大（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110325eaae.html

東大、記憶と回想時で神経回路の視覚情報の流れの違いを発見（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110325eaaj.html

２月の貿易統計、２カ月ぶりに黒字－対中輸出２９％増（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1520110325abar.html

原油所処理量日量約３５０万バーレルに震災前の９割にまで回復（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/03/25-954.html

☆Weblog
第1141回　ポルトガルの政権崩壊（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63046161.html

水道水からヨウ素131検出（有機化学美術館・分館）
http://blog.livedoor.jp/route408/archives/51790935.html

☆論文・総説
Experimental demonstration of surface selection rules for SERS on flat metallic surfaces (Chem. Commun.)
http://pubs.rsc.org/en/content/articlelanding/2011/cc/c1cc10484e

Lewis acid double metal cyanide catalysts for hydroamination of phenylacetylene (Chem. Commun.)
http://pubs.rsc.org/en/content/articlelanding/2011/cc/c0cc05335j

Suzuki Coupling Reactions in Pure Water Catalyzed by Supported Palladium – Relevance of the Surface Polarity of the Support (Adv. Synth. Cat.)
http://onlinelibrary.wiley.com/doi/10.1002/adsc.201000891/abstract

2011/03/24

[GAMESS] vinyl bromide (臭化ビニル)

LUMO (-0.03 eV):

第157回今度こそ遷移状態発見か

何度トライしたことだろう…orz

☆Done
DFT計算1ジョブ投入、論文書き、研究室ゼミ（検討会）、雑務。

☆レガシーメディア
東日本大震災／ＪＲ貨物、石油列車を増発－燃料不足解消へ（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1120110324agaf.html

東日本大震災／被災コンビニ、立ち直り急－電力や物流網など回復（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1120110324ceac.html

三菱化学・鹿島再開には２カ月以上の見通し（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/03/24-932.html

☆Weblog
第1140回　粉飾（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63041629.html

右上腕骨近位端骨折（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2011/03/post-90cb.html

☆論文・総説

2011/03/23

[GAMESS] silacyclopentane (シラシクロペンタン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of silacyclopentane (シラシクロペンタン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
Si 14.0 -8.5745137725 4.8701379318 -0.1192115644
C 6.0 -8.1885169450 2.9991250433 0.0267456966
C 6.0 -6.7250744145 5.3650526859 -0.0436432298
C 6.0 -6.7121477217 2.9266316934 0.4639336748
H 1.0 -8.3156486622 2.5362920275 -0.9575901099
H 1.0 -8.8470661875 2.5015947838 0.7437748031
H 1.0 -9.3175023499 5.3829493064 1.0596832550
H 1.0 -9.1884772946 5.1926197266 -1.4321606585
C 6.0 -5.9483667302 4.0504447434 -0.2549623081
H 1.0 -4.9247230501 4.1398894925 0.1230866573
H 1.0 -5.8831589282 3.8211426207 -1.3268614863
H 1.0 -6.5116356413 5.7763261721 0.9486140219
H 1.0 -6.4712020235 6.1105137267 -0.8020687908
H 1.0 -6.2865790159 1.9450993984 0.2310290627
H 1.0 -6.6348865350 3.0681769031 1.5501208759
$END
to here -----

Results of geometrical optimization...
HOMO (-7.56 eV):

LUMO (+1.20 eV):

第156回エクセルグラフをPNGファイルにする方法

…で少し悩む。PDF経由がベストか。

☆Done
DFT計算1ジョブ投入、論文書き、実験少々、雑務。

☆レガシーメディア
経産省、ナノ材料の安全性評価方法開発－産業利用促進、基準確立へ（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820110323aaar.html

産総研と阪大、連携・協力の推進で協定（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110323eaan.html

☆Weblog
第1139回　インフレとの戦い（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63036523.html

ドイツからのメッセージ（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2011/03/post-18cf.html

☆論文・総説
Disambiguation of Metal and Brønsted Acid Catalyzed Pathways for Hydroarylation with Platinum(II) Catalysts (Organometallics)
http://pubs.acs.org/doi/abs/10.1021/om2000458

A Novel Diruthenium Acetylide Donor Complex as an Unusual Active Material for Bulk Heterojunction Solar Cells (Organometallics)
http://pubs.acs.org/doi/abs/10.1021/om100846e

2011/03/22

[GAMESS] silacyclooctane (シラシクロオクタン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of silacyclooctane (シラシクロオクタン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
Si 14.0 -8.6850531904 5.7069964272 0.1414732907
C 6.0 -7.7295075817 2.5916839066 -0.8081768445
C 6.0 -6.8660022032 5.7657679510 0.6197151313
C 6.0 -6.7238659743 2.6373413717 0.3435052078
C 6.0 -5.5460290652 3.5849030499 0.1051763292
H 1.0 -6.3150091872 1.6281778567 0.4846627563
H 1.0 -7.1965656707 2.8826757408 1.2992895894
C 6.0 -9.4512375716 4.0498514594 0.5311238695
H 1.0 -8.8463802430 6.0247012744 -1.3002235496
H 1.0 -9.4000377489 6.7500754665 0.9196615392
C 6.0 -9.1841890836 2.8659693942 -0.4067434506
H 1.0 -9.7656371788 3.0008859660 -1.3281930707
H 1.0 -9.5893332887 1.9637429456 0.0707633867
H 1.0 -7.6929882794 1.5933098275 -1.2639841967
H 1.0 -7.4471035637 3.2747116099 -1.6165706390
H 1.0 -9.1714570924 3.7746132801 1.5544587605
H 1.0 -10.5387013208 4.1950226027 0.5656124965
C 6.0 -5.8709218511 5.0342277935 -0.2874540235
H 1.0 -4.9195719640 5.5827526840 -0.2481737538
H 1.0 -6.1873965528 5.0814907904 -1.3357179029
H 1.0 -4.9052619395 3.1590963831 -0.6784861310
H 1.0 -4.9350563546 3.5992391232 1.0163516629
H 1.0 -6.7460053683 5.4384429998 1.6585365560
H 1.0 -6.5989099153 6.8302827571 0.6051853785
$END
to here -----

Results of geometrical optimization...
HOMO (-7.40 eV):

LUMO (+1.69 eV):

第155回照明は控えめに

消せる照明は極力消す。長期化するんかねぇ。

☆Done
DFT計算2ジョブ投入・2ジョブ解析、論文書き、学生さんのサンプルデータベース作成、雑務。

☆レガシーメディア
ＩＴ各社、パソコン節電法を提案（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0220110322bjal.html

東日本大震災／ＤＲＡＭの価格上昇－ウエハー調達に懸念（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0320110322bjad.html

東工大、触媒反応でオキセテンの不斉合成に成功（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110321aaal.html

☆Weblog
第1138回　道筋（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63031412.html

22/Mar/2011（ぐうたら化学者の愚痴）
http://ishibashi-tataku.blog.so-net.ne.jp/2011-03-22

普段の生活（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2011/03/post-0079.html

☆論文・総説
Nickel-Catalyzed Alkyl Coupling Reactions: Evaluation of Computational Methods (J. Phys. Chem. A)
http://pubs.acs.org/doi/abs/10.1021/jp1077196

Surface Activation of Electrocatalysis at Oxide Electrodes. Concerted Electron−Proton Transfer (Inorg. Chem.)
http://pubs.acs.org/doi/abs/10.1021/ic102524f

Tuning of the excitation wavelength from UV to visible region in Eu3+-β-diketonate complexes: Comparison of theoretical and experimental photophysical properties (Dalton Trans.)
http://pubs.rsc.org/en/content/articlelanding/2011/dt/c0dt01652g

Suzuki–Miyaura cross-coupling coupling reactions with low catalyst loading: a green and sustainable protocol in pure water (Dalton Trans.)
http://pubs.rsc.org/en/content/articlelanding/2011/dt/c0dt01637c

2011/03/21

[GAMESS] silacyclohexane (シラシクロヘキサン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of silacyclohexane (シラシクロヘキサン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
Si 14.0 -8.5883216043 5.4474218013 -0.0923293759
C 6.0 -8.1818849490 2.6219827648 -0.2625800116
C 6.0 -6.7455689642 5.3691028700 0.2914664475
C 6.0 -6.7436765495 2.7979733591 0.2509338351
C 6.0 -6.0736234448 4.0934340641 -0.2347852006
H 1.0 -5.0257124398 4.0917949219 0.0888334982
H 1.0 -6.0615970415 4.1026302090 -1.3326599357
H 1.0 -6.6180975569 5.4163020741 1.3793610597
H 1.0 -6.2468043619 6.2487103870 -0.1294123613
H 1.0 -6.1455885164 1.9476390554 -0.0980684239
H 1.0 -6.7333827022 2.7625128958 1.3474044909
C 6.0 -9.1568483290 3.6861612198 0.2596776359
H 1.0 -10.1468660628 3.5266800100 -0.1808278673
H 1.0 -9.2643736925 3.5693447876 1.3444742261
H 1.0 -8.7911403042 5.7651457894 -1.5286428288
H 1.0 -9.2892666507 6.4355057889 0.7660428736
H 1.0 -8.5473166431 1.6339073408 0.0424049694
H 1.0 -8.1751981661 2.6274529597 -1.3605251456
$END
to here -----

Results of geometrical optimization...
HOMO (-7.27 eV):

LUMO (+1.41 eV):

2011/03/20

[GAMESS] silacycloheptane (シラシクロヘプタン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of silacycloheptane (シラシクロヘプタン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
Si 14.0 -8.5169605599 5.5858837691 -0.1153437779
C 6.0 -7.8540083826 2.3658361915 -0.6658717325
C 6.0 -6.7398518976 5.3353078707 0.4252994603
C 6.0 -6.7018313263 2.7431804227 0.2714575674
C 6.0 -6.0291983630 4.0794654675 -0.0854495163
H 1.0 -5.0222794831 4.0751876833 0.3522728324
H 1.0 -5.8844687634 4.1446282656 -1.1716149268
H 1.0 -6.7187080545 5.3276640767 1.5219903412
H 1.0 -6.1606300406 6.2124110126 0.1136930722
H 1.0 -5.9324784205 1.9673942530 0.1615083743
H 1.0 -7.0106432333 2.7180539475 1.3226350380
C 6.0 -9.4554346282 4.0955009493 0.5109200853
H 1.0 -8.6136929220 5.6860669558 -1.5938594272
H 1.0 -9.0556198586 6.8252925007 0.4996404224
C 6.0 -9.2698063640 2.7734940664 -0.2348554666
H 1.0 -9.9006706040 2.7790266678 -1.1340460706
H 1.0 -9.6800509772 1.9772197327 0.4008253377
H 1.0 -7.8586203267 1.2735457595 -0.7802758336
H 1.0 -7.6571540060 2.7560965227 -1.6727318702
H 1.0 -9.1818786776 3.9468790789 1.5627946735
H 1.0 -10.5253974356 4.3364494565 0.5154761655
$END
to here -----

Results of geometrical optimization...
HOMO (-7.51 eV):

LUMO (+1.52 eV):

2011/03/19

[GAMESS] silacyclopropane (シラシクロプロパン)

LUMO (+0.60 eV):

2011/03/18

[GAMESS] silacyclobutane (シラシクロブタン)

LUMO (+0.71 eV):

2011/03/17

[GAMESS] allyltrimethylsilane (アリルトリメチルシラン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of allyltrimethylsilane (アリルトリメチルシラン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -9.7930923468 3.7156113829 0.1461321857
C 6.0 -8.6646470747 4.0322468444 -0.5019461636
C 6.0 -7.3896357556 3.2433149935 -0.3984785865
H 1.0 -7.5417078649 2.3333603161 0.1942485803
Si 14.0 -5.9292084928 4.2012660526 0.3724498807
H 1.0 -7.0941568652 2.9222659589 -1.4038964517
H 1.0 -10.6906049684 4.3134437461 0.0237718525
H 1.0 -9.8497771312 2.8576572847 0.8096365068
H 1.0 -8.6692387307 4.8954645923 -1.1667064693
C 6.0 -6.3738130733 4.7421522021 2.1120785449
C 6.0 -5.5299747693 5.7017687368 -0.6797550884
C 6.0 -4.4331346137 3.0667726718 0.4339489087
H 1.0 -6.3791333666 6.3905805435 -0.7140464204
H 1.0 -5.2901689232 5.4020276265 -1.7042215981
H 1.0 -4.6701493033 6.2408727484 -0.2710007698
H 1.0 -7.2319102709 5.4206576383 2.1012911289
H 1.0 -5.5333350896 5.2630393281 2.5803034165
H 1.0 -6.6286407628 3.8775205895 2.7320494464
H 1.0 -4.6459502327 2.1813942056 1.0402822090
H 1.0 -3.5745825666 3.5845762900 0.8715873185
H 1.0 -4.1587623761 2.7361909405 -0.5721465819
$END
to here -----

Results of geometrical optimization...
HOMO (-6.20 eV):

LUMO (+0.84 eV):

2011/03/16

[GAMESS] allylsilane (アリルシラン)

LUMO (+0.76 eV):

2011/03/15

[GAMESS] o-chloroanisole (o-クロロアニソール)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of o-chloroanisole (o-クロロアニソール) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -1.4522508116 4.1029682119 0.0152997339
C 6.0 -2.5738861579 3.2676467590 -0.0369327257
C 6.0 -2.4243553985 1.8759839870 -0.0453198807
C 6.0 -1.1551173636 1.3045895581 -0.0013986721
C 6.0 -0.0294845295 2.1243402963 0.0517065965
C 6.0 -0.1767081057 3.5147674163 0.0604040514
O 8.0 -1.5030225842 5.4724837911 0.0277444381
H 1.0 -3.5825977080 3.6658647494 -0.0713413783
H 1.0 -3.3041621247 1.2379625267 -0.0860992663
Cl 17.0 1.2593494135 4.4777264442 0.1272126973
C 6.0 -2.7828579376 6.0861950260 -0.0413270752
H 1.0 -1.0418475856 0.2234940022 -0.0081672343
H 1.0 0.9604257130 1.6773326779 0.0861947619
H 1.0 -2.6345945507 7.1703692020 -0.0313802782
H 1.0 -3.3927036627 5.8262788211 0.8300079638
H 1.0 -3.2943099580 5.8292939508 -0.9747268686
$END
to here -----

Results of geometrical optimization...
HOMO (-5.99 eV):

LUMO (-0.16 eV):

2011/03/14

[GAMESS] p-chlorotoluene (p-クロロトルエン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of p-chlorotoluene (p-クロロトルエン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -1.3959121678 4.1826892716 0.0075566889
C 6.0 -2.5212489825 3.3497129763 -0.0302900197
C 6.0 -2.3721600152 1.9604891894 -0.0318700322
C 6.0 -1.0972272072 1.4006646939 0.0045211295
C 6.0 0.0306144179 2.2175127214 0.0425436725
C 6.0 -0.1187784634 3.6059535487 0.0440976711
C 6.0 -1.5413616940 5.6760980857 0.0100155813
H 1.0 -3.5218826631 3.7753434060 -0.0588398289
Cl 17.0 -0.9141274527 -0.3103552674 0.0025592685
H 1.0 -3.2523216125 1.3241739363 -0.0614769960
H 1.0 -2.5935447954 5.9773640340 -0.0240541389
H 1.0 -1.0409484314 6.1049812441 -0.8641000007
H 1.0 -1.1010001630 6.0961104863 0.9200075911
H 1.0 0.7666896289 4.2373515098 0.0739743138
H 1.0 1.0255354944 1.7819851555 0.0710185389
$END

to here -----

Results of geometrical optimization...
HOMO (-6.37 eV):

LUMO (-0.22 eV):

第154回早めにポスト

節電のため、DFT計算控えてます。廃液が出ないよう有機合成も控えるようにとのことで、研究は事実上ストップ。エレベータも停止。通勤は自転車で。

☆Done論文書き、スライド作成、雑務。

☆レガシーメディア

☆Weblog
提案：関東在住者向け月曜日からの過ごし方（発声練習）
http://d.hatena.ne.jp/next49/20110313/p4

☆論文・総説
Assessment of the Intermediacy of Arylpalladium Carboxylate Complexes in the Direct Arylation of Benzene: Evidence for C−H Bond Cleavage by “Ligandless” Species (J. Am. Chem. Soc.)
http://pubs.acs.org/doi/abs/10.1021/ja1113936

Palladium(I)-Bridging Allyl Dimers for the Catalytic Functionalization of CO2 (J. Am. Chem. Soc.)
http://pubs.acs.org/doi/abs/10.1021/ja110708k

2011/03/12

[GAMESS] o-chlorophenol (o-クロロフェノール)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of o-chlorophenol (o-クロロフェノール) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -1.4803208732 4.2091417613 0.0067798063
C 6.0 -2.6206299188 3.4053519193 -0.0418045319
C 6.0 -2.4887229690 2.0152870382 -0.0449731912
C 6.0 -1.2225548250 1.4302710149 0.0002182535
C 6.0 -0.0831580932 2.2349801887 0.0487936716
C 6.0 -0.2103868554 3.6259114636 0.0521544707
O 8.0 -1.6093069687 5.5710415149 0.0098570778
H 1.0 -3.6145280345 3.8412369740 -0.0774074052
H 1.0 -3.3747611107 1.3855452725 -0.0827567567
Cl 17.0 1.2219379190 4.5864473179 0.1129174157
H 1.0 -2.5504315158 5.8047237734 -0.0252119413
H 1.0 -1.1224458091 0.3474262254 -0.0023637372
H 1.0 0.9005403782 1.7745011872 0.0838736363
$END
to here -----

Results of geometrical optimization...
HOMO (-6.10 eV):

LUMO (-0.24 eV):

2011/03/11

[GAMESS] m-chloroanisole (m-クロロアニソール)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of m-chloroanisole (m-クロロアニソール) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -1.5122932523 4.1049306574 0.0091329152
C 6.0 -2.6373032572 3.2790857266 -0.0478937730
C 6.0 -2.4900017066 1.8879589024 -0.0524841046
C 6.0 -1.2187297386 1.3178595399 -0.0000218881
C 6.0 -0.0977320634 2.1424381322 0.0572168928
C 6.0 -0.2402065724 3.5287407424 0.0621085917
O 8.0 -1.5194918913 5.4726501854 0.0196227837
H 1.0 -3.6428798665 3.6846529153 -0.0894371693
H 1.0 -3.3689453453 1.2495155771 -0.0970411988
C 6.0 -2.7886536908 6.1115416317 -0.0413516371
H 1.0 -1.1089573418 0.2370447031 -0.0039410973
Cl 17.0 1.4732209720 1.4427956777 0.1221405557
H 1.0 -2.6196191702 7.1926096101 -0.0281466562
H 1.0 -3.3996467090 5.8592723267 0.8315715293
H 1.0 -3.3091283207 5.8672097006 -0.9732342489
H 1.0 0.6365562286 4.1690271588 0.1068335436
$END
to here -----

Results of geometrical optimization...
HOMO (-6.12 eV):

LUMO (-0.19 eV):

第153回電車とまる

歩いて帰るか…40分くらいかけて。

☆Done
DFT計算1ジョブ解析、雑務。仕事にならず。

☆レガシーメディア
ＪＡＸＡ、「イトカワ」の微粒子分析－太陽系誕生の手がかりに（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110311aaaa.html

工作機械主要８社の２月受注、５８％増で１５カ月連続プラス－本社まとめ（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0120110311bcad.html

☆Weblog
第1129回　スペイン格下げ（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62975812.html

ひこにゃん（アマチュアサイエンティスト）
http://page-only-one.cocolog-nifty.com/imotora7/2011/03/post-74d9.html

付設展示会に行こう！ー和光純薬編ー（化学者のつぶやき -Chem-Station-）
http://www.chem-station.com/blog/2011/03/post-252.html

☆論文・総説
Catalytic Hydrodefluorination of Pentafluorobenzene by [Ru(NHC)(PPh3)2(CO)H2]: A Nucleophilic Attack by a Metal-Bound Hydride Ligand Explains an Unusual ortho-Regioselectivity (Angew. Chem. Int. Ed.)
http://onlinelibrary.wiley.com/doi/10.1002/anie.201006789/abstract

Copper(I)-Catalyzed Regioselective Monoborylation of 1,3-Enynes with an Internal Triple Bond: Selective Synthesis of 1,3-Dienylboronates and 3-Alkynylboronates (Angew. Chem. Int. Ed.) http://onlinelibrary.wiley.com/doi/10.1002/anie.201007182/abstract

2011/03/10

[GAMESS] p-chlorophenol (p-クロロフェノール)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of p-chlorophenol (p-クロロフェノール) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -1.3865483927 4.1955211615 0.0080851255
C 6.0 -2.5233746436 3.3925696446 -0.0301357404
C 6.0 -2.3801766738 2.0029826880 -0.0319169355
C 6.0 -1.1058686584 1.4355707616 0.0044334686
C 6.0 0.0284727806 2.2454600132 0.0426092541
C 6.0 -0.1141367647 3.6336032894 0.0444020063
O 8.0 -1.4778398780 5.5555180712 0.0113183245
H 1.0 -3.5186967995 3.8246990485 -0.0585768314
Cl 17.0 -0.9339857598 -0.2766379542 0.0020996260
H 1.0 -3.2626974399 1.3691457304 -0.0616343531
H 1.0 0.7627483132 4.2745464347 0.0739790005
H 1.0 1.0216084764 1.8054573665 0.0709488331
H 1.0 -2.4157215265 5.8069929545 -0.0161703724
$END
to here -----

Results of geometrical optimization...
HOMO (-5.99 eV):

LUMO (-0.30 eV):

第152回遷移状態が謎

遷移状態、原子間距離で悩む。260 pmくらいてありなのだろうか。関連の論文を眺めると長くても230 pmくらい（分子内反応だが…）。原子重いし結合エネルギーや生成エンタルピーを考慮するとあってもいい距離だし、ファンデルワールス半径調べると長過ぎる値でもなく…謎。

☆Done
TDFT計算1ジョブ投入・1ジョブ解析、論文書き、雑務。

☆レガシーメディア
東工大など、ニオブ酸銀が示す強誘電性の機構解明（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110310eaaf.html

東大阪宇宙開発協組、宇宙ロボ計画立ち上げ－中小５０社の参加募集（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0620110310aaba.html

日独、太陽光・ＥＶ給電ケーブルの国際標準化で連携（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0320110310aaas.html

☆Weblog
第1128回　ストレステストの意味（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62969390.html

最も引用された論文（化学者のつぶやき -Chem-Station-）
http://www.chem-station.com/blog/2011/03/post-251.html

2011/03/09

[GAMESS] o-chlorotoluene (o-クロロトルエン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of o-chlorotoluene (o-クロロトルエン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -1.3184891246 4.1208923616 0.0094749435
C 6.0 -2.4452506313 3.2829080312 -0.0242977810
C 6.0 -2.3024100006 1.8938444416 -0.0264477317
C 6.0 -1.0327800738 1.3218958025 0.0052459178
C 6.0 0.0953749908 2.1398063486 0.0393453243
C 6.0 -0.0451861688 3.5310889969 0.0416425705
C 6.0 -1.5045790576 5.6114863936 0.0112998471
H 1.0 -3.4461844246 3.7086440198 -0.0492733826
H 1.0 -0.9216672248 0.2406626983 0.0035253173
H 1.0 -3.1841267503 1.2582099161 -0.0528780401
H 1.0 1.0837227932 1.6883034890 0.0641787153
Cl 17.0 1.3930643293 4.4878542696 0.0853246399
H 1.0 -2.5651617656 5.8834907132 -0.0216732546
H 1.0 -1.0252255540 6.0575638179 -0.8660867907
H 1.0 -1.0826755613 6.0478701664 0.9224042245
$END
to here -----

Results of geometrical optimization...
HOMO (-6.48 eV):

LUMO (-0.16 eV):

第151回地震あり

昼前に地震。M7.2。3分以上揺れていた。

☆Done
DFT計算7ジョブ投入・1ジョブ解析、論文書き、雑務

☆レガシーメディア
予算関連法の年度内成立危うく－中小、税負担増を懸念（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0620110309abaw.html

化学メーカー各社、有機ＥＬパネルの意匠性をデザイナーに訴求（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820110309bbac.html

東工大などニオブ酸銀の強誘電性の要因を解明（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/03/09-783.html

☆Weblog
第1127回　ギリシャはさらなる瀬戸際に（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62963223.html

Structure of protonated serotonin (Computational Organic Chemistry)
http://comporgchem.com/blog/?p=1380

ジレンマは終わらない。（アマチュアサイエンティスト）
http://page-only-one.cocolog-nifty.com/imotora7/2011/03/post-ef81.html

☆論文・総説
Oxidations and Oxidative Couplings Catalyzed by Triazolylidene Ruthenium Complexes (Organometallics)
http://pubs.acs.org/doi/abs/10.1021/om101145y

Group 5 Metal Binaphtholate Complexes for Catalytic Asymmetric Hydroaminoalkylation and Hydroamination/Cyclization (Organometallics)
http://pubs.acs.org/doi/abs/10.1021/om1011006

2011/03/08

[GAMESS] m-chlorophenol (m-クロロフェノール)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of m-chlorophenol (m-クロロフェノール) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -1.4292899918 4.2247017240 0.0062020540
C 6.0 -2.5716405968 3.4281060195 -0.0360573109
C 6.0 -2.4398966398 2.0384522985 -0.0369277532
C 6.0 -1.1705626592 1.4568758849 0.0043426651
C 6.0 -0.0368920384 2.2692270295 0.0463397090
C 6.0 -0.1608716158 3.6567296470 0.0474567534
O 8.0 -1.5150188987 5.5856986265 0.0085956806
H 1.0 -3.5635914604 3.8678041223 -0.0683724647
H 1.0 -3.3243372780 1.4071312337 -0.0696971834
H 1.0 0.7172866715 4.2936450185 0.0800204670
Cl 17.0 1.5254339412 1.5493448083 0.0971227407
H 1.0 -2.4514883453 5.8417588700 -0.0221857386
H 1.0 -1.0718228246 0.3749224696 0.0035532657
$END
to here -----

Results of geometrical optimization...
HOMO (-6.20 eV):

LUMO (-0.27 eV):

第150回スライドづくり

月末の学会に向け、早めにスライドを作っておく。

☆Done
DFT計算3ジョブ投入・1ジョブ解析、スライド作成、論文書き、雑務

☆レガシーメディア
三菱樹脂、新素材で太陽電池用部材を開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820110308cbae.html

☆Weblog
第1126回　借り手の開き直り（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62956657.html

イベント：スパコンで解き明かす宇宙の謎（アマチュアサイエンティスト）
http://page-only-one.cocolog-nifty.com/imotora7/2011/03/post-1838.html

☆論文・総説
IR Spectra of Flavins in Solution: DFT/MM Description of Redox Effects (J. Phys. Chem. B)
http://pubs.acs.org/doi/abs/10.1021/jp111334z

Second- and Third-Order Nonlinearities of Novel Push−Pull Azobenzene Polymers (J. Phys. Chem. B)
http://pubs.acs.org/doi/abs/10.1021/jp109936t

2011/03/07

[GAMESS] o-methoxyphenol (o-メトキシフェノール)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of o-methoxyphenol (o-メトキシフェノール) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -1.4081417294 4.0727953085 -0.2063865822
C 6.0 -2.5577857314 3.2800890171 -0.0966361527
C 6.0 -2.4818233044 1.8998651766 0.0441147089
C 6.0 -1.2310762707 1.2873094956 0.0773475572
C 6.0 -0.0737958903 2.0609313480 -0.0302446791
C 6.0 -0.1598083341 3.4517738375 -0.1719434139
O 8.0 -1.6421883040 5.4172588943 -0.3399067623
O 8.0 -3.7977370595 3.8593218685 -0.1265941408
H 1.0 -3.3892161881 1.3101131580 0.1268215231
C 6.0 -0.4960595981 6.2521634159 -0.4597726105
H 1.0 -0.8445141131 7.2846210758 -0.5602191958
H 1.0 0.0792658409 6.0060924681 -1.3583252280
H 1.0 0.1277959555 6.1972409130 0.4383923067
H 1.0 0.7641276380 4.0136337985 -0.2518640847
H 1.0 -1.1583425301 0.2086658887 0.1870090230
H 1.0 0.9006806831 1.5795300596 -0.0037290815
H 1.0 -3.6234998244 4.8148709886 -0.2291681052
$END
to here -----

Results of geometrical optimization...
HOMO (-5.42 eV):

LUMO (+0.41 eV):

第149回中間体あとひとつ

中間体の振動解析、ひとつパス。残るはあとひとつ。

☆Done
DFT計算1ジョブ解析、論文作成、雑務。

☆レガシーメディア
ＮＥＣ、シリコン使った光スイッチを開発－１００分の１に小型化（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110307eaad.html

ＮＥＣライティング、有機ＥＬ照明実用化－高い発光効率実現（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0320110307aaao.html

☆Weblog
第1125回　混乱する世界（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62949684.html

金子タカシさんの「美濃崩し200」（インチキ化学者のblog）
http://inchiki-chemist.blog.so-net.ne.jp/2011-03-06

☆論文・総説
Metal Cation Induced Modulation of the Photophysical Properties of a Platinum(II) Complex Featuring a Dipicolylanilino–Acetylide Ligand (Eur. J. Inorg. Chem.)
http://onlinelibrary.wiley.com/doi/10.1002/ejic.201001164/abstract

pH-sensitive fluorescent sensors based on europium(III) complexes (Dalton Trans.)
http://pubs.rsc.org/en/Content/ArticleLanding/2011/DT/C0DT01325K

31 P,89Y Shift correlation. Application to the speciation of yttrium complexes with triphenylphosphine oxide (Dalton Trans.)
http://pubs.rsc.org/en/Content/ArticleLanding/2011/DT/C0DT01733G

2011/03/06

[GAMESS] m-methoxyphenol (m-メトキシフェノール)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of m-methoxyphenol (m-メトキシフェノール) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -1.4215209071 4.0831842816 -0.1998128907
C 6.0 -2.5781278260 3.3051060756 -0.0967651297
C 6.0 -2.4949368310 1.9170055022 0.0384860398
C 6.0 -1.2488045941 1.2961410981 0.0726779002
C 6.0 -0.0995293232 2.0744311072 -0.0285584113
C 6.0 -0.1744692266 3.4586705875 -0.1639123865
O 8.0 -1.6459672049 5.4269899062 -0.3288246735
H 1.0 -3.5532294985 3.7864005969 -0.1231462805
H 1.0 -3.4037514574 1.3259788691 0.1164329567
C 6.0 -0.4988516153 6.2564765276 -0.4644626379
H 1.0 -0.8441804099 7.2894961445 -0.5689789044
H 1.0 0.0682191732 6.0025083571 -1.3663044149
H 1.0 0.1330243282 6.2056359042 0.4285070551
H 1.0 0.7523193263 4.0166169346 -0.2376401160
O 8.0 1.1425068883 1.5081200663 0.0012275504
H 1.0 -1.1936848086 0.2171499104 0.1777754917
H 1.0 1.0417248396 0.5467124330 0.0988574049
$END
to here -----

Results of geometrical optimization...
HOMO (-5.58 eV):

LUMO (+0.38 eV):