Current time in Korea 14:55 Nov 27 (Fri) Year 2020 KCS KCS Publications
KCS Publications
My Journal  Log In  Register
HOME > Search > Browsing(BKCS) > Archives

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 

Hydrogen-Atom Abstraction Reaction of CF3CH2OCF3 by Hydroxyl Radical
Hari Ji Singh*, Bhupesh Kumar Mishra, Pradeep Kumar Rao
Theoretical chemistry, Hydrofluoroethers, Potential energy surface, Canonical transition state theory
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.
3718 - 3722
Full Text