DFT study of internal alkyne-to-disubstituted vinylidene isomerization in [CpRu(PhC≡CAr)(dppe)]+

Journal of the American Chemical Society

Volumn 134, Issue 42, 2012, Pages 17746-17756

  Otsuka, Miho ^a   Tsuchida, Noriko ^a   Ikeda, Yousuke ^b   Kimura, Yusuke ^b   Mutoh, Yuichiro ^b   Ishii, Youichi ^b   Takano, Keiko ^a  

^a OCHANOMIZU UNIVERSITY   (Japan)

^b CHUO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ALKYNE LIGANDS; ARYL GROUP; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; DFT STUDY; DONOR-ACCEPTORS; ELECTRON-DONATING SUBSTITUENTS; MODEL SYSTEM; MOLECULAR MECHANICS METHOD; NUCLEOPHILIC REACTION; ORIENTATION CHANGES; PHENYL GROUP; PLAUSIBLE MECHANISMS; POSITIVE CHARGES; QUANTUM EFFECTS; RU COMPLEXES; TRANSITION STATE;

ACETYLENE; ACTIVATION ENERGY; CARBON DIOXIDE; DENSITY FUNCTIONAL THEORY; ISOMERIZATION; ISOMERS; LIGANDS; QUANTUM ELECTRONICS;

CHLORINE COMPOUNDS;

ALKYNE; CARBON; LIGAND; PHENYL GROUP; RUTHENIUM COMPLEX;

ARTICLE; DENSITY FUNCTIONAL THEORY; ELECTRON; ISOMERIZATION; MOLECULAR MECHANICS; NUCLEOPHILICITY; QUANTUM MECHANICS;

ALKYNES; MOLECULAR STRUCTURE; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY; RUTHENIUM; VINYL COMPOUNDS;

EID: 84867758708     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja308018b     Document Type: Article

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