Theoretical study on rate constants for the reactions of CF 3CH2NH2 (TFEA) with the hydroxyl radical at 298 K and atmospheric pressure

Journal of Molecular Modeling

Volumn 19, Issue 6, 2013, Pages 2189-2195

  Mishra, Bhupesh Kumar ^a   Chakrabartty, Arup Kumar ^a   Deka, Ramesh Chandra ^a  

^a TEZPUR UNIVERSITY   (India)

Author keywords

G2(MP2); Gas phase reactions; H abstraction rate constants; IRC calculation; TFEA

Indexed keywords

CARBON; FLUORINE; HYDROGEN; HYDROXYL RADICAL;

AB INITIO CALCULATION; ARTICLE; ATMOSPHERIC PRESSURE; CANONICAL TRANSITION STATE THEORY; CHEMICAL PARAMETERS; CHEMICAL REACTION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONICS; ENERGY; GEOMETRY; INTRINSIC REACTION COORDINATE; PRIORITY JOURNAL; REACTION ANALYSIS; SUBSTITUTION REACTION; THEORETICAL STUDY;

ATMOSPHERIC PRESSURE; HYDROCARBONS, FLUORINATED; HYDROXYL RADICAL; KINETICS; MODELS, MOLECULAR; MODELS, THEORETICAL; MOLECULAR CONFORMATION; THERMODYNAMICS;

EID: 84878763835     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-013-1762-7     Document Type: Article

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