Benchmark ab initio energy profiles for the gas-phase SN2 reactions Y- + CH3X → CH3Y + X- (X,Y = F,Cl,Br). Validation of hybrid DFT methods

Journal of Physical Chemistry A

Volumn 105, Issue 5, 2001, Pages 895-904

  Parthiban, Srinivasan ^a   De Oliveira, Glênisson ^a   Martin, Jan M L ^a,b  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^b Pensacola Christian College   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; EXTRAPOLATION; HALOGEN COMPOUNDS; PHASE COMPOSITION; PROBABILITY DENSITY FUNCTION;

COUPLED CLUSTER METHODS; DENSITY FUNCTIONAL THEORY; NUCLEOPHILIC SUBSTITUTION REACTIONS; SCALAR RELATIVISTIC EFFECTS; THERMOCHEMICAL METHODS;

SUBSTITUTION REACTIONS;

EID: 0035250161     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0031000     Document Type: Article

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