[GAMESS] propanal (プロパナール)

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 propanal (プロパナール) 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 -2.6948014571 4.5089380762 -0.3079845470
C 6.0 -3.8531489312 3.6056004780 0.0652411215
H 1.0 -4.8006374961 4.0422342442 -0.2643076550
H 1.0 -3.9006022836 3.4569218032 1.1491574721
H 1.0 -3.7495206925 2.6195927375 -0.4004826716
C 6.0 -1.3937654528 3.9077845480 0.1492853895
H 1.0 -2.8163543462 5.4938853136 0.1546916253
H 1.0 -2.6465117723 4.6384744831 -1.3934145653
O 8.0 -0.5609695617 4.5238205642 0.8070533395
H 1.0 -1.1908650352 2.8787388969 -0.1949158002
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-9.52 eV):



HOMO (-6.75 eV):



LUMO (-0.52 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78回 コストコで買い物

いろいろまとめ買い。

Aldrichの試薬が安いですね。円高のおかげなのでしょう。

☆レガシーメディア
早大など、乳がんの手術を支援するロボ開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101103aaba.html

東北大、酸化物で絶縁体が金属に変わる仕組み解明（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101103eaah.html

総合化学６社の１１年３月期見通し、増収増益見込む（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101103cbbf.html


☆Weblog
法人税率引き下げとナフサ課税（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/11/post-c954.html

☆論文・総説
1,4-Dihydro-1,4-diarsinine-Bridged Dinuclear trans-Dihaloplatinum(II) Complexes: Synthesis and Controlled Pt－Pt Interaction by Halogen Substitution Induced Conformational Change
http://pubs.acs.org/doi/abs/10.1021/om100201x

Expanding the Scope of Group Transfer Polymerization Using N-Heterocyclic Carbenes as Catalysts: Application to Miscellaneous (Meth)acrylic Monomers and Kinetic Investigations
http://pubs.acs.org/doi/abs/10.1021/ma101478p

Control of End Groups in Anionic Polymerizations Using Phosphazene Bases and Protic Precursors As Initiating System (XH-ButP4 Approach): Application to the Ring-Opening Polymerization of Cyclopropane-1,1-Dicarboxylates
http://pubs.acs.org/doi/abs/10.1021/ma1016506

Incorporation of fluorene-based emitting polymers into silica
http://onlinelibrary.wiley.com/doi/10.1002/pola.24332/abstract

[GAMESS] trans-2-buten-1-al (trans-2-ブテン-1-アール)

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 trans-2-buten-1-al (trans-2-ブテン-1-アール) 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 -9.8152691299 4.0748454113 -0.0552433752
C 6.0 -8.8497863442 5.0044634691 -0.0711681302
C 6.0 -11.2723773338 4.4032400882 -0.0161963919
H 1.0 -9.5659325845 3.0157529076 -0.0706206379
C 6.0 -7.4273310689 4.6135103858 -0.1099469866
H 1.0 -9.0522241976 6.0698297689 -0.0567616266
O 8.0 -6.5359562216 5.4529447702 -0.1242413269
H 1.0 -7.2162204540 3.5309474188 -0.1251591300
H 1.0 -11.4534712613 5.4829939886 -0.0047070580
H 1.0 -11.7278414404 3.9711977390 0.8800726249
H 1.0 -11.7727547659 3.9826770847 -0.8937859945
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.40 eV):



HOMO (-6.67 eV):



LUMO (-1.41 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77回 例のプロジェクトは着々と進行中

例のプロジェクトは着々と進行中。繰り返す、例のプロジェクトは着々と進行中。
2月にはひとまず何らかの形でまとまる見込み。

…あと、噂には尾ひれがつくのが常でして（ニヤリッ）。
本日ブラックチューズデー


☆Done
TDDFT計算14ジョブ投入、ポスター・論文作成、その他雑務。


☆レガシーメディア
東京農工大と東工大、白金より高性能な鉄・セリウム炭素合金触媒を開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0420101102aaax.html

京大、テラヘルツ波照射で結晶を柔らかくすることに成功（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101102eaam.html


☆Weblog
注目企業の9月中間決算ー１　信越化学、JSR、東ソー　（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/11/9jsr-dba6.html

理系離れに歯止め　ノーベル賞効果？　について考える（大学を考える）
http://univlog.jugem.jp/?eid=1712

☆論文・総説
Correlation between the Rate Order and the Number of Molecules in the Reaction of Trimethyl Phosphite with Water in Acetonitrile Solvent
http://pubs.acs.org/doi/abs/10.1021/jp1043464

Synthesis, Crystal Structures, and Photophysical Properties of Triphenylamine-Based Multicyano Derivatives
http://pubs.acs.org/doi/abs/10.1021/jo101456v

P[N(i-Bu)CH2CH2]3N: Nonionic Lewis Base for Promoting the Room-Temperature Synthesis of α,β-Unsaturated Esters, Fluorides, Ketones, and Nitriles Using Wadsworth－Emmons Phosphonates
http://pubs.acs.org/doi/abs/10.1021/jo1012515

Pyrene Excimer-Based Calix[4]arene FRET Chemosensor for Mercury(II)
http://pubs.acs.org/doi/abs/10.1021/jo101113f

[GAMESS] butanal (ブタナール)

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 butanal (ブタナール) 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 -2.5815535664 4.4786485661 -0.2845577005
C 6.0 -3.7263438360 3.5526270048 0.1068709999
C 6.0 -5.0697715586 4.1133214577 -0.3296541353
H 1.0 -3.7296634452 3.4030940503 1.1933177242
H 1.0 -3.5814415784 2.5643811919 -0.3450458616
C 6.0 -1.2666636016 3.8962659203 0.1626189232
H 1.0 -2.7058401306 5.4647473554 0.1738542435
H 1.0 -2.5390545058 4.6051064253 -1.3714926068
O 8.0 -0.4417338631 4.5233511093 0.8197359925
H 1.0 -1.0493731608 2.8726896919 -0.1864559804
H 1.0 -5.2594730171 5.0854085393 0.1360999590
H 1.0 -5.8769164450 3.4336804948 -0.0381352289
H 1.0 -5.1076106001 4.2390980489 -1.4163620232
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-9.22 eV):



HOMO (-6.72 eV):



LUMO (-0.49 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76回 自動運転率というかレバレッジというか

わたわたしているうちに日が暮れた。わたわたしているうちに日付が変わり、わたわたしているうちに夜が明けるのだろう。


☆Done
TDDFT計算1ジョブ投入、修論予稿チェック、ポスター作成、その他雑務。


☆レガシーメディア
東工大、画像で力の感覚を伝達できるシステム（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101101eaaj.html

日東電工、廃粘着剤を石油代替燃料に （日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101101caan.html

政府、レアアースの“脱・中国”を加速 （日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0820101101dbag.html


☆Weblog
第1017回　今週の予定（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/62049894.html

COP10、名古屋議定書を採択（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/11/cop10-669b.html

博士就職活動の現状を知って思ったこと（ある理系社会人の思考）
http://fotlife.exblog.jp/14322854/

フラット化しない世界（企業の研究員というお仕事）
http://ameblo.jp/researcher/entry-10684657966.html

☆論文・総説
Controlling Electron Transfer in Donor－Bridge－Acceptor Molecules Using Cross-Conjugated Bridges
http://pubs.acs.org/doi/abs/10.1021/ja107420a

Multialkylation of Aqueous Ammonia with Alcohols Catalyzed by Water-Soluble Cp*Ir－Ammine Complexes
http://pubs.acs.org/doi/abs/10.1021/ja107274w

Arylation of unactivated arenes
http://pubs.rsc.org/en/Content/ArticleLanding/2010/DT/C0DT00486C

The mechanism of the modified Ullmann reaction
http://pubs.rsc.org/en/Content/ArticleLanding/2010/DT/C0DT00674B

[GAMESS] hexanal (ヘキサナール)

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 hexanal (ヘキサナール) 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 -12.2142148832 0.9905158954 -0.0300139492
C 6.0 -10.8769617962 1.7136680121 -0.0478866737
H 1.0 -13.0360365769 1.7122196442 -0.0700059792
H 1.0 -12.3273217577 0.3969452048 0.8827273485
H 1.0 -12.3088662211 0.3199625958 -0.8902202711
C 6.0 -9.7080115017 0.7307999136 0.0111568198
H 1.0 -10.8286622783 2.4010310692 0.8049342713
H 1.0 -10.8083743169 2.3205103370 -0.9580826413
C 6.0 -8.3650303810 1.4607249305 -0.0123423621
H 1.0 -9.7653215939 0.0402537658 -0.8394173810
H 1.0 -9.7820361217 0.1263848272 0.9233032533
C 6.0 -7.1995713103 0.4805231338 0.0559229609
H 1.0 -8.3088460851 2.1611168786 0.8307950170
H 1.0 -8.2855405363 2.0644371995 -0.9250201771
C 6.0 -5.8912956859 1.2239523988 0.0179610025
H 1.0 -7.2322438542 -0.2200464139 -0.7856890011
H 1.0 -7.2310498798 -0.0951374569 0.9866870409
O 8.0 -4.9801863326 0.9454006031 -0.7553251443
H 1.0 -5.7631265354 2.0132093005 0.7788413094
$END
to here -----

Results of geometrical optimization...
HOMO-5 (-9.69 eV):



HOMO (-6.66 eV):



LUMO (-0.46 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/