Density functional theory study on the reactions of X- with CH3SY (X, y = F, Cl, Br, I)

International Journal of Quantum Chemistry

Volumn 107, Issue 6, 2007, Pages 1373-1381

  Gai, Jing Gang ^a   Ren, Yi ^a  

^a SICHUAN UNIVERSITY   (China)

Author keywords

Addition elimination mechanism; DFT theory; Nucleophilic substitution; Polarizable continuum model (PCM); Sulfur atom

Indexed keywords

DENSITY FUNCTIONAL THEORY; DEPROTONATION; FLUORINE; NUCLEOPHILES; POTENTIAL ENERGY SURFACES; SUBSTITUTION REACTIONS; SULFUR COMPOUNDS;

ADDITION ELIMINATION MECHANISM; NUCLEOPHILIC SUBSTITUTION; POLARIZABLE CONTINUUM MODEL (PCM); SULFUR ATOM;

REACTION KINETICS;

EID: 33947588297     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21271     Document Type: Article

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