Theoretical investigation on mechanism and kinetics of the Cl-initiated hydrogen abstraction reactions of ethyl trifluoroacetate at 298 K

Journal of Molecular Modeling

Volumn 20, Issue 10, 2014, Pages

  Mishra, Bhupesh Kumar ^a   Singh, Hari Ji ^b   Tiwari, Laxmi ^b  

^a TEZPUR UNIVERSITY   (India)

^b D D U GORAKHPUR UNIVERSITY   (India)

Author keywords

Atmospheric lifetime; Canonical transition state theory; Conformer; Fluoroester; Hydrogen abstraction

Indexed keywords

CHLORINE; ETHYL TRIFLUOROACETATE; HYDROGEN; TRIFLUOROACETIC ACID; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CHEMICAL REACTION KINETICS; DENSITY FUNCTIONAL THEORY; ENERGY; PARTITION COEFFICIENT; SURFACE PROPERTY; THEORETICAL STUDY; THERMODYNAMICS;

EID: 84919783042     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-014-2475-2     Document Type: Article

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