KCS Publications

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

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	PDF

How to access to the WOL for The Bulletin of the Korean Chemical Society ?

The Bulletin of the Korean Chemical Society will be co-published with Wiley-VCH from 2015 towards. The online version of the Journal will thus be available on Wiley Online Library, Wiley(-VCH)'s global online platform.

KCS members can get a free online access to the Bulletin of the Korean Chemical Society in WOL.

Free Access to WOL