Hydrogen-Atom Abstraction Reaction of CF3CH2OCF3 by Hydroxyl Radical

被引：12
|
作者：
Singh, Hari Ji [1 ]
Mishra, Bhupesh Kumar [1 ]
Rao, Pradeep Kumar [1 ]
机构：
[1] DDU Gorakhpur Univ, Dept Chem, Gorakhpur 273009, Uttar Pradesh, India
来源：
BULLETIN OF THE KOREAN CHEMICAL SOCIETY | 2010年 / 31卷 / 12期
关键词：
Theoretical chemistry; Hydrofluoroethers; Potential energy surface; Canonical transition state theory; OH RADICALS; ATMOSPHERIC CHEMISTRY; FLUORINATED ETHERS; HYDROFLUOROETHERS; CF3CHFOCH3; MECHANISMS; CHF2OCHF2; ENERGIES; KINETICS; SPECTRA;
D O I：
10.5012/bkcs.2010.31.12.3718
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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 x 10(-12) cm(3) molecule(-1) s(-1) at 298 K and 1 atm.
引用
收藏
页码：3718 / 3722
页数：5
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