Own N-layered integrated molecular orbital and molecular mechanics study of the reaction of OH- with polychlorinated hydrocarbons CH (4-n)Cln (n = 2-4)

Theoretical Chemistry Accounts

Volumn 112, Issue 2, 2004, Pages 59-67

  Re, Suyong ^a,b   Morokuma, Keiji ^a  

^a EMORY UNIVERSITY   (United States)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

Hybrid method; Own N layered integrated molecular orbital and molecular mechanics; Polychlorinated hydrocarbons; SN2 reaction

Indexed keywords

HYDROCARBON; HYDROXIDE; METHYL CHLORIDE;

ACCURACY; ANALYTIC METHOD; ARTICLE; CHEMICAL REACTION; CHLORINATION; ENERGY; GEOMETRY; MATHEMATICAL COMPUTING; MATHEMATICAL MODEL; MOLECULAR INTERACTION; MOLECULAR MECHANICS; RELIABILITY; REPRODUCIBILITY;

EID: 84961977834     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0554-z     Document Type: Article

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