kyoroski: 2月 2011

2011/02/28

[GAMESS] 1-oxo-1-phosphacycloheptane (1-オキソ-1-ホスファシクロヘプタン)

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 1-oxo-1-phosphacycloheptane (1-オキソ-1-ホスファシクロヘプタン) 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
P 15.0 -4.2372454572 2.0359452402 0.6313770186
C 6.0 -5.9261577171 1.4552138471 0.9975908317
C 6.0 -3.7650402646 1.1315431363 -0.8672773941
O 8.0 -4.3139709997 3.5032336998 0.2783802390
C 6.0 -3.5488223007 -0.3613246595 -0.6782618165
H 1.0 -2.8282413765 1.5716994896 -1.2294742734
H 1.0 -4.4989373176 1.3168986010 -1.6572183009
C 6.0 -6.5751234813 0.5430197554 -0.0305999546
H 1.0 -6.5463883365 2.3516622823 1.1139673257
H 1.0 -5.9079339004 0.9689847742 1.9795321915
C 6.0 -6.0126953101 -0.8806820442 -0.0731548899
H 1.0 -6.5107577494 0.9988898396 -1.0238856175
H 1.0 -7.6485202292 0.4727955270 0.1866027697
C 6.0 -4.5319438721 -1.0570941822 0.2578427810
H 1.0 -4.3071642771 -2.1315929237 0.2405326744
H 1.0 -4.3419018940 -0.7415352700 1.2904518926
H 1.0 -6.2250736968 -1.3157396111 -1.0572638955
H 1.0 -6.5789080548 -1.4850140904 0.6482709264
H 1.0 -2.5419692151 -0.5154062104 -0.2696575441
H 1.0 -3.5581924291 -0.8503637379 -1.6594899726
H 1.0 -3.3759432173 1.6689588299 1.6868965045
$END
to here -----

Results of geometrical optimization...
HOMO (-6.72 eV):

LUMO (+1.44 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144回カチオン最適化

寒いと思って窓の外を見ると雪が。

☆Done
DFT計算2ジョブ投入・4ジョブ解析、論文書き、雑務。

☆レガシーメディア
帝人化成、半導体向け特殊ＰＣ樹脂の展開加速（化学工業日報）
http://www.chemicaldaily.co.jp/news/201102/28/01201_2121.html

ＤＩＣ、太陽電池向け新規材料を相次ぎ開発（化学工業日報）
http://www.chemicaldaily.co.jp/news/201102/28/01602_2131.html

乗用車８社の１月海外生産、５社が２ケタ増（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0420110228beak.html

ＪＳＲ、扁平角缶型リチウムイオンキャパシターを開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820110228cbal.html

☆Weblog
第1119回　ちゃぶ台返し（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62905413.html

2月最終週ニュース（科学政策ニュースクリップ）
http://d.hatena.ne.jp/scicom/20110227/p1

☆論文・総説
Synthesis and characterisation of hydrido molybdenum and tungsten complexes having a hemilabile tridentate Si,Si,O-ligand: observation of stepwise hydrosilylation of a nitrile to form an N-silylimine on the metal centre (Dalton Trans.)
http://pubs.rsc.org/en/Content/ArticleLanding/2011/DT/C0DT01047B

Scandium alkyl complex with phosphinimino-amine ligand: Synthesis, structure and catalysis on ethylene polymerization (Dalton Trans.)
http://pubs.rsc.org/en/Content/ArticleLanding/2011/DT/C0DT01030H

Organometallic dithiolene complexes of the group 8–10 metals: Reactivities, structures and electrochemical behavior (Dalton Trans.)
http://pubs.rsc.org/en/Content/ArticleLanding/2011/DT/C0DT01025A

Unique spin transition and wide thermal hysteresis loop for a cobalt(II) compound with long alkyl chain (Dalton Trans.)
http://pubs.rsc.org/en/Content/ArticleLanding/2011/DT/C0DT01052A

2011/02/27

[GAMESS] 1-oxo-1-phosphacyclobutane (1-オキソ-1-ホスファシクロブタン)

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 1-oxo-1-phosphacyclobutane (1-オキソ-1-ホスファシクロブタン) 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
P 15.0 -4.7471983777 2.3795938446 -0.2639517678
C 6.0 -5.5417558156 1.0692243576 0.6894970519
C 6.0 -3.5169257155 1.0636319041 -0.3740776698
O 8.0 -4.1845446989 3.2753722371 0.8025163258
H 1.0 -5.3828378681 2.7242993232 -1.4758926836
C 6.0 -4.7527466682 0.1244452663 -0.2626566376
H 1.0 -5.2582819601 -0.0387134400 -1.2242351682
H 1.0 -4.5345714667 -0.8621442742 0.1578922549
H 1.0 -2.8235462859 0.9896763190 0.4702585807
H 1.0 -2.9582640814 0.9827773562 -1.3087031647
H 1.0 -6.6286809557 0.9929148168 0.6192425951
H 1.0 -5.2403821081 0.9963514676 1.7397406409
$END
to here -----

Results of geometrical optimization...
HOMO (-7.10 eV):

LUMO (+1.31 eV):

2011/02/26

[GAMESS] 1-oxo-1-phosphacyclopentane (1-オキソ-1-ホスファシクロペンタン)

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 1-oxo-1-phosphacyclopentane (1-オキソ-1-ホスファシクロペンタン) 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
P 15.0 -4.5773396729 2.3937269111 0.2056480777
C 6.0 -5.9358004225 1.3350321455 0.8429466402
C 6.0 -3.8724170418 1.0585169610 -0.8404568080
O 8.0 -3.6230182815 2.6951327182 1.3345183718
H 1.0 -5.0726108452 3.4382185724 -0.6031596174
C 6.0 -4.5470819850 -0.2372785917 -0.3970175975
H 1.0 -2.7845121527 1.0117152285 -0.7464657337
H 1.0 -4.1262299143 1.2869224592 -1.8810194992
C 6.0 -5.9974728838 0.1258245170 -0.0867045752
H 1.0 -6.5162212681 0.3971375026 -1.0136278595
H 1.0 -6.5365407716 -0.7062480602 0.3752151570
H 1.0 -4.0602278192 -0.6150837595 0.5099663912
H 1.0 -4.4752995008 -1.0091651090 -1.1683046847
H 1.0 -6.8783890304 1.8878270635 0.8647069874
H 1.0 -5.6853509922 1.0214889206 1.8618897622
$END
to here -----

Results of geometrical optimization...
HOMO (-6.83 eV):

LUMO (+1.33 eV):

2011/02/25

[GAMESS] 1-oxo-1-phosphacyclooctane (1-オキソ-1-ホスファシクロオクタン)

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 1-oxo-1-phosphacyclooctane (1-オキソ-1-ホスファシクロオクタン) 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
P 15.0 -4.3004217771 2.0576465779 0.4744364412
C 6.0 -5.8714447087 1.2841511534 0.9492689278
C 6.0 -3.5918859262 0.9960915097 -0.8057416050
O 8.0 -4.6199390706 3.3884664148 -0.1678541272
C 6.0 -3.1116777635 -0.3745611100 -0.3620006368
H 1.0 -2.7178440201 1.5414240073 -1.1835329164
H 1.0 -4.2768939332 0.9236103090 -1.6546353318
C 6.0 -6.7201351112 0.6965293811 -0.1696543824
H 1.0 -6.4421399048 2.0903947069 1.4276645144
H 1.0 -5.6894854389 0.5562657363 1.7446447144
C 6.0 -6.6879916859 -0.8328752578 -0.2485262203
H 1.0 -6.4673184070 1.1402665139 -1.1371851348
H 1.0 -7.7636212535 0.9751797411 0.0287601546
C 6.0 -4.1866226492 -1.3438861483 0.1279430661
H 1.0 -2.3677024712 -0.2535181683 0.4347684897
H 1.0 -2.5881074314 -0.8398440238 -1.2066562718
C 6.0 -5.4055715028 -1.4728321990 -0.7876741822
H 1.0 -5.1939819512 -1.1140257965 -1.8003786373
H 1.0 -5.6176301031 -2.5451513463 -0.8983297550
H 1.0 -4.4792077853 -1.1038353853 1.1534515113
H 1.0 -3.7099322661 -2.3312679415 0.1978478138
H 1.0 -6.9244517891 -1.2577456334 0.7348825310
H 1.0 -7.5068350352 -1.1420949474 -0.9119032829
H 1.0 -3.4423746748 2.0837032139 1.5940609990
$END
to here -----

Results of geometrical optimization...
HOMO (-6.69 eV):

LUMO (+1.55 eV):

第143回振替休日

☆レガシーメディア
東京理科大中心の知財活用グループ、産学連携へ参加呼びかけ（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110225ecab.html

東京農工大、口蹄疫などの研究拠点を設立－国際取引や補償を分析（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110225ecaf.html

☆Weblog
第1117回　リスク回避（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62885891.html

公募増資するんだっけ？ > 東洋紡、米国でのザイロン(R) 繊維を使用した防弾ベストの訴訟で和解（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2011/02/r-4f43.html

反ハイパー三重陽子？（アマチュアサイエンティスト）
http://page-only-one.cocolog-nifty.com/imotora7/2011/02/post-ca38.html

☆論文・総説
Terminal Iron Dinitrogen and Iron Imide Complexes Supported by a Tris(phosphino)borane Ligand (AGIE)
http://onlinelibrary.wiley.com/doi/10.1002/anie.201006918/abstract

2011/02/24

[GAMESS] 1-oxo-1-phosphacyclohexane (1-オキソ-1-ホスファシクロヘキサン)

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 1-oxo-1-phosphacyclohexane (1-オキソ-1-ホスファシクロヘキサン) 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 -3.3746552535 3.3870876186 -3.1878005588
C 6.0 -2.9454427268 4.2334936490 -1.9871112640
C 6.0 -1.6000254662 3.7949927151 -1.4250465060
H 1.0 -3.7083736693 4.1599813188 -1.2026766340
H 1.0 -2.8876487351 5.2850826090 -2.2886891818
C 6.0 -3.5314889664 1.8999095070 -2.8622459630
H 1.0 -2.6468148130 3.5089152993 -4.0000678549
H 1.0 -4.3316322665 3.7681109654 -3.5629625315
C 6.0 -2.2320404712 1.2783650241 -2.3688257251
H 1.0 -3.8713562011 1.3680467326 -3.7576458632
H 1.0 -4.3065479299 1.7781044707 -2.0959219406
P 15.0 -1.6521463417 2.0742192414 -0.8404831038
H 1.0 -1.4529765583 1.3662021333 -3.1342671560
H 1.0 -2.3811069783 0.2137019669 -2.1634808299
H 1.0 -1.3213518342 4.4335529483 -0.5809632112
H 1.0 -0.8194735607 3.8887548774 -2.1882659400
O 8.0 -0.2434292145 1.6136163867 -0.5556330766
H 1.0 -2.6237837524 1.9379851448 0.1734615824
$END
to here -----

Results of geometrical optimization...
HOMO (-6.78 eV):

LUMO (+1.47 eV):

第142回 Facebookとtwitterの連携

うまくいってるのか謎

☆Done
DFT計算3ジョブ投入・1ジョブ解析、雑務

☆レガシーメディア
新日鉄化学、透明導電膜不要の色素増感型太陽電池開発（化学工業日報）
http://www.chemicaldaily.co.jp/news/201102/24/04601_2131.html

綜研化学、有機半導体Ｐ３ＨＴの新規合成法を開発（化学工業日報）
http://www.chemicaldaily.co.jp/news/201102/24/01601_2131.html

倉元製作所、タッチパネル向け薄膜形成事業を強化（化学工業日報）
http://www.chemicaldaily.co.jp/news/201102/24/04602_2121.html

国内ＩＰＯ回復の兆し－株価上昇で予備軍動く（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1220110224daab.html

東京の鉄スクラップ、４万円突破－２年半ぶりの高値（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1220110224ddaf.html

☆Weblog
第1116回　原油高騰（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62879408.html

小雨の丘（荒田洋治のブログ）
http://yojiarata.exblog.jp/12169067/

協和発酵キリン、英国のProStrakanを買収（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2011/02/prostrakan-5c28.html

☆論文・総説
Original Transition Metal→Indium Interactions upon Coordination of a Triphosphine−Indane
http://pubs.acs.org/doi/abs/10.1021/om1011769

Anion exchanged polymerized ionic liquids: High free volume single ion conductors
http://dx.doi.org/10.1016/j.polymer.2011.01.031

2011/02/23

[GAMESS] 1-oxo-1-phosphacycloprop-2-ene (1-オキソ-1-ホスファシクロプロプ-2-エン)

HOMO-1 (-7.51 eV):

HOMO (-7.05 eV):

LUMO (-0.76 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141回論文初項できた

学生さんの奨学金関連の申請に要るんだそうな。
渡した後に間違い発見。よくあることではある。

☆Done
TDDFT4ジョブ投入、論文書き、ゼミ（検討会）、雑務。

☆レガシーメディア
九大、貴金属使わずに高発光効率示す有機ＥＬ用材料開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110223eaag.html

☆Weblog
第1115回　様々なカオスの始まり（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62872475.html

風見君（教授ゴルギアス）
http://gorgias.blog.shinobi.jp/Entry/697/

☆論文・総説
The recent synthesis and application of silicon-stereogenic silanes: A renewed and significant challenge in asymmetric synthesis
http://pubs.rsc.org/en/Content/ArticleLanding/2011/CS/C0CS00037J

Ionic liquids: a pathway to environmental acceptability
http://pubs.rsc.org/en/Content/ArticleLanding/2011/CS/C004968A

2011/02/22

[GAMESS] 1-oxo-1-phosphacyclobut-2-ene (1-オキソ-1-ホスファシクロブト-2-エン)

HOMO-1 (-7.32 eV):

HOMO (-7.18 eV):

LUMO (-0.63 eV):

第140回論文集中

集中してました。

☆Done
論文書き。事務手続き説明会参加。

☆レガシーメディア
大分大、産学官連携を強化－４月に推進機構を設置（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110222eaad.html

三菱化学、リチウム電池の電解液原料を増（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820110222cbaf.html

☆Weblog
第1114回　資源インフレと政治的不安定（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62865932.html

抜ピン（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2011/02/post-29ec.html

科学者維新塾にて講演～飛び出せ行動する博士！（科学政策ニュースクリップ）
http://d.hatena.ne.jp/scicom/20110221/p2

☆論文・総説
Role and Function of Ruthenium Species as Promoters with TaON-Based Photocatalysts for Oxygen Evolution in Two-Step Water Splitting under Visible Light
http://pubs.acs.org/doi/abs/10.1021/jp110025x

2011/02/21

[GAMESS] 1-oxo-1-phosphacyclopropane (1-オキソ-1-ホスファシクロプロパン)

LUMO (+0.90 eV):

第139回金属錯体

私は計算でのアプローチが好きだしたぶん得意。

☆Done
DFT計算6ジョブ投入・2ジョブ解析、研究室ゼミ（抄録会）、講演会、雑務。

☆レガシーメディア
北大、マウスで恐怖記憶を消す機構解明－へんとう体に着目（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110221eaam.html

☆Weblog
第1113回　G20の無成果　今週の予定（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62858859.html

日・インド包括的経済連携協定　締結（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2011/02/post-d29b.html

日本の教育システムに関する今の私の考え（発声練習）
http://d.hatena.ne.jp/next49/20110220/p1

☆論文・総説
Characterization of phosphonic acid binding to zinc oxide
http://pubs.rsc.org/en/Content/ArticleLanding/2011/JM/C0JM02829K

Optical and electrochemical properties of tunable host–guest complexes linked to plasmonic interfaces
http://pubs.rsc.org/en/Content/ArticleLanding/2011/JM/C0JM03293J

Distinguishing Between Pathways for Transmetalation in Suzuki−Miyaura Reactions
http://pubs.acs.org/doi/abs/10.1021/ja1108326

Bismuth Coordination Chemistry with Allyl, Alkoxide, Aryloxide, and Tetraphenylborate Ligands and the {[2,6-(Me2NCH2)2C6H3]2Bi}+ Cation
http://pubs.acs.org/doi/abs/10.1021/ic102119y

2011/02/20

[GAMESS] 1-oxo-1-phosphacyclopent-2-ene (1-オキソ-1-ホスファシクロペント-2-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 1-oxo-1-phosphacyclopent-2-ene (1-オキソ-1-ホスファシクロペント-2-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 -4.5761379010 -0.2561617570 -1.0807868529
P 15.0 -5.5233301465 2.1172506261 -0.5180687590
C 6.0 -4.2080493770 0.9298554937 -0.5708548881
H 1.0 -3.2090642659 1.1446974156 -0.2159545496
O 8.0 -5.8777868696 2.7963512707 0.7818002614
C 6.0 -6.7626006675 0.7959125703 -0.8445955656
H 1.0 -5.3695606825 2.9112480555 -1.6740339465
C 6.0 -6.0105525715 -0.3563759409 -1.5142590107
H 1.0 -6.0631698355 -0.2717389314 -2.6049294377
H 1.0 -6.4481537669 -1.3165183604 -1.2246538056
H 1.0 -3.8915283845 -1.0879801980 -1.1945775853
H 1.0 -7.5822457411 1.1727128807 -1.4623642263
H 1.0 -7.1714331811 0.4684600451 0.1182260521
$END
to here -----

Results of geometrical optimization...
HOMO-2 (-7.62 eV):

HOMO-1 (-6.99 eV):

HOMO (-6.94 eV):

LUMO (-0.46 eV):

2011/02/19

[GAMESS] 1-oxo-1-phosphacyclohex-2-ene (1-オキソ-1-ホスファシクロヘキス-2-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 1-oxo-1-phosphacyclohex-2-ene (1-オキソ-1-ホスファシクロヘキス-2-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 -4.5231603055 -0.4334983687 -0.9540581639
P 15.0 -5.3913293551 2.1870514146 -0.8407390888
C 6.0 -4.2327334589 0.8585143827 -0.7323078262
H 1.0 -3.2201102682 1.1256913036 -0.4484397594
O 8.0 -5.4169597046 3.2110574124 0.2696898053
C 6.0 -6.9530950956 1.2416697198 -0.7594726867
H 1.0 -5.2485496026 2.6832006488 -2.1536646547
C 6.0 -5.8748961771 -0.9771135487 -1.3205632756
H 1.0 -3.7300114098 -1.1713030577 -0.8345655783
C 6.0 -6.9233855638 0.0641150082 -1.7219919660
H 1.0 -6.6987103560 0.4316296372 -2.7314470639
H 1.0 -7.9091529141 -0.4114146610 -1.7619932248
H 1.0 -5.7563113606 -1.6869472157 -2.1474029306
H 1.0 -6.2494905895 -1.5525322402 -0.4643599218
H 1.0 -7.1185944247 0.9010095557 0.2689549966
H 1.0 -7.7678843172 1.9228444781 -1.0243294032
$END
to here -----

Results of geometrical optimization...
HOMO-2 (-7.51 eV):

HOMO-1 (-6.97 eV):

HOMO (-6.80 eV):

LUMO (-0.49 eV):

2011/02/18

[GAMESS] 1-boracyclohex-2-ene (1-ボラシクロヘキス-2-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 1-boracyclohex-2-ene (1-ボラシクロヘキス-2-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 -4.3393109291 3.2849516638 -0.7322293366
C 6.0 -5.0482215254 2.1908386757 -1.0474387604
B 5.0 -4.4455357549 0.8186664576 -1.1309954606
C 6.0 -2.3595139177 1.8300102391 -0.1299972110
C 6.0 -2.8769902688 3.2460666575 -0.3955046798
H 1.0 -2.3192074703 3.6940656677 -1.2269231984
H 1.0 -2.6897820985 3.8660010256 0.4882422669
H 1.0 -4.8293763033 4.2550841266 -0.7094783266
H 1.0 -6.1104909135 2.2814192538 -1.2605097930
C 6.0 -2.9148128778 0.8351495249 -1.1454041624
H 1.0 -2.5609805976 1.1074015559 -2.1487218060
H 1.0 -2.5330313944 -0.1701939413 -0.9364932991
H 1.0 -2.6528720888 1.5164378649 0.8807323761
H 1.0 -1.2643534915 1.8261448473 -0.1578460562
H 1.0 -5.0468572813 -0.1108042871 -1.1774772477
$END
to here -----

Results of geometrical optimization...
HOMO (-7.05 eV):

LUMO (-1.22 eV):

LUMO+1 (+1.99 eV):

第138回フラグメント計算

遷移状態を計算する前にフラグメントで遷移状態を割り出し、結合長や結合角を求めることに。これでええんかいな…

☆Done
TDDFT計算11ジョブ投入・11ジョブ解析、論文書き、雑務。

☆レガシーメディア
ＪＡＸＡの若田飛行士、ＩＳＳ船長に－日本人では初（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110218eaal.html

☆Weblog
第1111回　不安定化する世界（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62840471.html

産総研、単層カーボンナノチューブの大量生産技術を確立（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2011/02/post-7f0c.html

☆論文・総説
Chiral lutetium benzamidinate complexes
http://pubs.rsc.org/en/Content/ArticleLanding/2011/CC/C0CC04962J

Photon-driven charge transfer and photocatalysis of p-aminothiophenol in metal nanogaps: a DFT study of SERS
http://pubs.rsc.org/en/Content/ArticleLanding/2011/CC/C0CC05302C

2011/02/17

[GAMESS] 1-boracyclopent-2-ene (1-ボラシクロペント-2-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 1-boracyclopent-2-ene (1-ボラシクロペント-2-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 -4.4235269208 3.3705929080 -0.6263957176
C 6.0 -4.9859971994 2.2509086316 -1.0894361120
B 5.0 -4.0131994293 1.1225514245 -1.1563369762
C 6.0 -2.7885703467 1.6673004082 -0.4205836513
C 6.0 -2.9796829233 3.1799262318 -0.3055188820
H 1.0 -1.8580125752 1.4148099940 -0.9404120403
H 1.0 -2.7254172116 1.2216537335 0.5803264606
H 1.0 -2.3537163937 3.7194296572 -1.0232683807
H 1.0 -2.7423128590 3.5304294255 0.7033769443
H 1.0 -4.9372257365 4.3162300057 -0.5189310789
H 1.0 -6.0163983013 2.1679697365 -1.4073344470
H 1.0 -4.1460167093 0.1280498052 -1.6264328168
$END
to here -----

Results of geometrical optimization...
HOMO (-7.21 eV):

LUMO (-1.09x eV):

LUMO (+1.93 eV):

第137回修論発表会

おつかれさまでした。

☆Done
修論発表会参加、雑務。

☆レガシーメディア
ニュース拡大鏡／化学各社、人材育成に力－博士課程学生へ奨学金給付（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820110217cbac.html

☆Weblog
第1110回　希薄化とインフレ（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62834381.html

サウジが石油埋蔵量を大幅水増し？（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2011/02/2011.html
↑もうほぼ枯渇していたと思っていた。

☆論文・総説
Homocoupling of aldimines mediated by zirconocene: synthesis of vicinal diamines and imidazolidines
http://dx.doi.org/10.1016/j.tetlet.2011.01.075

Alternative method for the reduction of aromatic nitro to amine using TMDS-iron catalyst system
http://dx.doi.org/10.1016/j.tet.2010.12.070

2011/02/16

[GAMESS] 1-boracyclooct-2-ene (1-ボラシクロオクト-2-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 1-boracyclooct-2-ene (1-ボラシクロオクト-2-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 -4.5258752679 3.0182655540 -0.0803717406
C 6.0 -5.3413723731 2.0764835137 -0.5766087272
C 6.0 -4.9885628694 0.9698470030 -1.5249506456
C 6.0 -2.1386197543 2.0165718355 -0.0671119697
B 5.0 -3.0582286341 3.2176944804 -0.3197548479
H 1.0 -4.9773579753 3.7569285405 0.5837239891
H 1.0 -6.3870232351 2.1063816476 -0.2719844702
C 6.0 -1.9691162362 1.1007201132 -1.2799648080
H 1.0 -2.4452538376 1.4578912186 0.8249031891
H 1.0 -1.1457511573 2.4265539431 0.1628489636
C 6.0 -4.2131754336 -0.1519154415 -0.8373385140
H 1.0 -5.9345455752 0.5569625325 -1.8999942281
H 1.0 -4.4759103841 1.3607745089 -2.4095870661
C 6.0 -2.7340082106 -0.2207092059 -1.2154055441
H 1.0 -2.6447854025 -0.7070560921 -2.1953532795
H 1.0 -2.2317620157 -0.8895438251 -0.5045489777
H 1.0 -0.9045971843 0.8454595073 -1.3692559571
H 1.0 -2.2140611957 1.6324525925 -2.2068418028
H 1.0 -4.3069292075 -0.0858177723 0.2540841133
H 1.0 -4.6660149346 -1.1136672483 -1.1119956215
H 1.0 -2.6560112726 4.1909342040 -0.6642684681
$END
to here -----

Results of geometrical optimization...
HOMO (-6.59 eV):

LUMO (-0.95 eV):

LUMO+1 (+1.61 eV):

第136回明日は修論発表会

せっぱつまってまいりました。

☆Done
TDDFT8ジョブ投入・7ジョブ解析、ゼミ（修論発表練習）、雑務

☆レガシーメディア
ＪＳＴ、バイオＤＢを統合利用－４月に拠点（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110216eaac.html

昨年の工作機械生産額、日本は２位に浮上－中国が２年連続首位（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0120110216bcaj.html

☆Weblog
第1109回　EU総裁選び（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62827786.html

Protobranching and the origin of the stability of branched alkanes (Computational Organic Chemistry)
http://comporgchem.com/blog/?p=1349

☆論文・総説
Freezing and Melting of Kr in Hexagonally Shaped Pores of Turbostratic Carbon: Lack of Hysteresis between Freezing and Melting
http://pubs.acs.org/doi/abs/10.1021/jp108036q

Simulations of Micellization of Sodium Hexyl Sulfate
http://pubs.acs.org/doi/abs/10.1021/jp109882r

Single-Hole Hollow Nanospheres from Enantioselective Self-Assembly of Chiral AIE Carboxylic Acid and Amine
http://pubs.acs.org/doi/abs/10.1021/jo102206h

2011/02/15

[GAMESS] 1-boracyclooct-1-ene (1-ボラシクロオクト-1-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 1-boracyclooct-1-ene (1-ボラシクロオクト-1-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
Title goes here
C1
C 6.0 -0.67450 7.44787 10.32038
C 6.0 0.48182 8.33118 9.84129
C 6.0 1.67628 7.54621 9.30028
H 1.0 0.84207 8.89844 10.70991
H 1.0 0.14963 9.07835 9.11129
C 6.0 -1.92967 7.53754 9.45217
H 1.0 -0.96223 7.79179 11.32340
H 1.0 -0.36685 6.40624 10.45665
B 5.0 -1.85755 7.18890 7.99430
H 1.0 -2.30046 8.56963 9.51567
H 1.0 -2.70924 6.91252 9.90560
C 6.0 -0.90857 6.56615 7.28071
C 6.0 0.37738 5.95606 7.74950
C 6.0 1.50772 6.97244 7.89269
H 1.0 0.67271 5.22678 6.98269
H 1.0 0.23715 5.36235 8.65744
H 1.0 1.39213 7.79080 7.17084
H 1.0 2.44983 6.47098 7.63513
H 1.0 1.94039 6.74154 9.99780
H 1.0 2.54125 8.22163 9.27747
H 1.0 -1.09059 6.45713 6.21098
$END
to here -----

Results of geometrical optimization...
HOMO (-5.03 eV):

LUMO (-0.38 eV):

LUMO (+1.82 eV):

第135回修論発表練習

明日もあります修論発表練習。

☆Done
TDDFT24ジョブ投入、3ジョブ解析、研究室ゼミ（修論発表練習）、雑務

☆レガシーメディア
名大、高精度の細胞切断向け磁気駆動式装置を完成（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1420110215eaae.html

筑波大、写真の中の仮想世界へ入り込み周囲を見渡せるツール開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0220110215aaar.html

☆Weblog
第1108回　世界的赤字体質（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62821074.html

中国がレアアース国家計画鉱区を指定（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2011/02/post-63ff.html

☆論文・総説
Photoactive Europium Hybrids of β-Diketone-Modified Polysilsesquioxane Bridge Linking Si–O–B(Ti)–O Xerogels
http://onlinelibrary.wiley.com/doi/10.1002/ejic.201001069/abstract

2011/02/14

[GAMESS] 1-boracyclopent-1-ene (1-ボラシクロペント-1-エン)

LUMO (-0.35 eV):

LUMO+1 (+1.74 eV):

第134回しまった雪

雪だ。帰る。

☆Done
ゼミ（修士論文発表練習）、雑務

☆Weblog
第1107回　今週の予定（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62812956.html　

12月決算会社の決算（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2011/02/12-6c87.html

退院（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2011/02/post-47bc.html

☆論文・総説
Cellulose nanocrystallites as an efficient support for nanoparticles of palladium: application for catalytic hydrogenation and Heck coupling under mild conditions
http://pubs.rsc.org/en/Content/ArticleLanding/2011/GC/C0GC00326C

One-Pot Selective Syntheses of 5-Azaindoles through Zirconocene-Mediated Multicomponent Reactions with Three Different Nitrile Components and One Alkyne Component
http://onlinelibrary.wiley.com/doi/10.1002/chem.201003119/abstract

Synthesis and characterisation of π-conjugated polymer/silica hybrids containing regioregular ionic polythiophenes
http://pubs.rsc.org/en/Content/ArticleLanding/2011/JM/C0JM03598J

2011/02/13

[GAMESS] boracyclobutane (ボラシクロブタン)

LUMO (-0.73 eV):

2011/02/12

[GAMESS] boracyclopropane (ボラシクロプロパン)

LUMO (-1.03 eV):

2011/02/11

[GAMESS] boracycloheptane (ボラシクロヘプタン)

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 boracycloheptane (ボラシクロヘプタン) 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
C 6.0 -9.2498018755 4.2679872161 1.3556057068
B 5.0 -6.6499469221 4.8089970542 3.4166166738
C 6.0 -7.9826113972 3.7579836667 0.6754003537
C 6.0 -9.1075811941 4.8318709438 2.7663385268
C 6.0 -7.0044320806 3.0258665166 1.5887336339
C 6.0 -7.8507523948 5.6614143183 3.0096506857
H 1.0 -7.6137591234 6.2877552001 2.1426245811
H 1.0 -8.0591613871 6.3468443074 3.8413292189
H 1.0 -9.1617547146 4.0136270381 3.4949237753
H 1.0 -9.9867858459 5.4594604012 2.9613900038
C 6.0 -6.0375511897 3.9724116206 2.2983117012
H 1.0 -5.2258011970 3.3741605432 2.7317149034
H 1.0 -5.5657477361 4.6365242140 1.5639845929
H 1.0 -6.4016412455 2.3552776010 0.9627381633
H 1.0 -7.5318668791 2.3892335502 2.3075986964
H 1.0 -8.2904209698 3.0770722218 -0.1286671438
H 1.0 -7.4740737846 4.5922662979 0.1766461690
H 1.0 -9.6928159214 5.0360490398 0.7085193951
H 1.0 -9.9860120012 3.4545717273 1.3915627066
H 1.0 -6.2523149099 4.7993313335 4.4507633543
$END
to here -----

Results of geometrical optimization...
HOMO (-7.59 eV):

LUMO (-0.35 eV):

2011/02/10

[GAMESS] boracyclooctane (ボラシクロオクタン)

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 boracyclooctane (ボラシクロオクタン) 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
C 6.0 -0.7364490104 7.5484836505 10.3071203982
C 6.0 0.4932766591 8.3170295478 9.8154811945
B 5.0 1.6420565909 7.4261232722 9.3512598399
H 1.0 0.8706595773 8.8961278568 10.6691456137
H 1.0 0.2377719026 9.0548778319 9.0460103891
C 6.0 -1.9536429728 7.6680478052 9.3944006715
H 1.0 -1.0234731632 7.9880930378 11.2719396017
H 1.0 -0.5087911487 6.4966995610 10.5161913032
C 6.0 -2.0077158076 6.6660082360 8.2451072963
H 1.0 -2.0452042560 8.6905738976 9.0073586220
H 1.0 -2.8480048332 7.4991223422 10.0083120451
C 6.0 -0.8991725453 6.8054872425 7.2055951791
H 1.0 -2.9662657898 6.8190582959 7.7322102460
H 1.0 -2.0391789347 5.6424274073 8.6388572262
C 6.0 0.3897278487 6.0586828179 7.5600148789
H 1.0 -0.7136904783 7.8608089708 6.9738943074
H 1.0 -1.2817729970 6.3600113603 6.2773266215
C 6.0 1.5666783969 6.9696743581 7.8973492539
H 1.0 0.6819772221 5.4852591482 6.6699079463
H 1.0 0.2320905961 5.3173546625 8.3520847189
H 1.0 1.5843655731 7.8389355294 7.2281583810
H 1.0 2.4893938366 6.4125198121 7.6888268234
H 1.0 2.4725572347 7.1314484474 10.0228991987
$END
to here -----

Results of geometrical optimization...
HOMO (-7.35 eV):

LUMO (-0.44 eV):

登録: 投稿 (Atom)