Theoretical investigation on the mechanism and kinetics of OH radical with ethylbenzene

International Journal of Quantum Chemistry

Volumn 111, Issue 12, 2011, Pages 3125-3134

  Huang, Mingqiang ^a   Wang, Zhenya ^b   Hao, Liqing ^b   Zhang, Weijun ^b  

^a XIAMEN UNIVERSITY   (China)

^b ANHUI INSTITUTE OF OPTICS AND FINE MECHANICS   (China)

Author keywords

ethylbenzene; OH radical; reaction mechanism; transition states theory

Indexed keywords

ABSTRACTION REACTIONS; BASIS SETS; CCSD CALCULATIONS; EXPERIMENTAL DATA; HYDROGEN ABSTRACTION; LOW TEMPERATURES; MECHANISM AND KINETICS; OH RADICAL; OPTIMIZED STRUCTURES; ORTHO POSITION; REACTION MECHANISM; REACTION PATHS; RING HYDROGENS; ROOM TEMPERATURE; SIDE-CHAINS; SINGLE-POINT CALCULATIONS; STATIONARY POINTS; THEORETICAL INVESTIGATIONS; THEORETICAL STUDY; TRANSITION STATE; TRANSITION STATES THEORY;

ABSTRACTING; ADDITION REACTIONS; FREE RADICALS; HYDROGEN; QUANTUM CHEMISTRY; RATE CONSTANTS;

ETHYLBENZENE;

EID: 79957617374     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22751     Document Type: Article

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