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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 31, Number 12
BKCSDE 31(12)
December 20, 2010 

 
Title
Hydrogen-Atom Abstraction Reaction of CF3CH2OCF3 by Hydroxyl Radical
Author
Hari Ji Singh*, Bhupesh Kumar Mishra, Pradeep Kumar Rao
Keywords
Theoretical chemistry, Hydrofluoroethers, Potential energy surface, Canonical transition state theory
Abstract
Theoretical investigations are carried out on the title reaction by means of ab-initio and DFT methods. The optimized geometries, frequencies and minimum energy path are obtained at UB3LYP/6-311G(d,p) level. Single point energy calculations are performed at MP2 and MP4 levels of theory. Energetics are further refined by calculating the energy of the species with a modified Gaussian-2 method, G2M(CC,MP2). The rate constant of the reaction is calculated using Canonical Transition State Theory (CTST) utilizing the ab-initio data obtained during the present study and is found to be 5.47 × 10‒12 cm3 molecule‒1s‒1 at 298 K and 1 atm.
Page
3718 - 3722
Full Text
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