Theoretical studies on mechanism and kinetics of the hydrogen-abstraction reaction of CF3CH2CHO with OH radicals

Bulletin of the Korean Chemical Society

Volumn 32, Issue 4, 2011, Pages 1187-1194

  Ci, Cheng Gang ^a   Yu, Hong Bo ^a   Wan, Su Qin ^a   Liu, Jing Yao ^a   Sun, Chia Chung ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

Density functional theory; Direct dynamics method; Rate constant; Reaction mechanism; Variational transition state theory

Indexed keywords

ARRHENIUS EQUATION; DIRECT DYNAMICS; ENERGY SURFACE; EXPERIMENTAL DATA; H-ABSTRACTION; HYDROGEN ABSTRACTION REACTION; HYDROGEN-ABSTRACTION; KINETIC CALCULATIONS; MECHANISM AND KINETICS; OH RADICAL; REACTION MECHANISM; SMALL-CURVATURE TUNNELING; STABLE CONFORMERS; TEMPERATURE RANGE; THEORETICAL STUDY; TRANSITION STATE THEORIES; TWO CHANNEL; VARIATIONAL TRANSITION-STATE THEORY;

ABSTRACTING; DENSITY FUNCTIONAL THEORY; DYNAMICS; FREE RADICALS; HYDROGEN; QUANTUM CHEMISTRY; REACTION KINETICS;

RATE CONSTANTS;

EID: 79954612159     PISSN: 02532964     EISSN: 12295949     Source Type: Journal    
DOI: 10.5012/bkcs.2011.32.4.1187     Document Type: Article

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