Theoretical study of the SN2 reaction of Cl- (H 2O) + CH3Cl using our own N-layered integrated molecular orbital and molecular mechanics polarizable continuum model method (ONIOM - PCM)

Theoretical Chemistry Accounts

Volumn 111, Issue 2-6, 2004, Pages 154-161

  Mo, Sung J ^a   Vreven, Thom ^a,b   Mennucci, Benedetta ^c   Morokuma, Keiji ^a   Tomasi, Jacopo ^c  

^a EMORY UNIVERSITY   (United States)

^b GAUSSIAN INC   (United States)

^c UNIVERSITY OF PISA   (Italy)

Author keywords

Hybrid method; ONIOM; Our own N layered integrated molecular orbital and molecular mechanics; PCM; Polarizable continuum method; SN2 reaction; Solvation

Indexed keywords

CHLORIDE ION; WATER;

ARTICLE; CALCULATION; CHEMICAL REACTION; ENERGY; MOLECULAR MECHANICS; REACTION ANALYSIS; SOLVATION; THEORETICAL MODEL; THEORETICAL STUDY;

EID: 84962362288     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0519-2     Document Type: Article

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