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http://dx.doi.org/10.5012/bkcs.2010.31.12.3718

Hydrogen-Atom Abstraction Reaction of CF3CH2OCF3 by Hydroxyl Radical  

Singh, Hari Ji (Department of Chemistry, DDU Gorakhpur University)
Mishra, Bhupesh Kumar (Department of Chemistry, DDU Gorakhpur University)
Rao, Pradeep Kumar (Department of Chemistry, DDU Gorakhpur University)
Publication Information
Bulletin of the Korean Chemical Society / v.31, no.12, 2010 , pp. 3718-3722 More about this Journal
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 $5.47{\times}10^{-12}\;cm^3\;molecule^{-1}s^{-1}$ at 298 K and 1 atm.
Keywords
Theoretical chemistry; Hydrofluoroethers; Potential energy surface; Canonical transition state theory;
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