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

页码：3718 / 3722

页数：5

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