Hydrogen-Atom Abstraction Reaction of CF3CH2OCF3 by Hydroxyl Radical

Bulletin of the Korean chemical society

Pradeep Kumar Rao¹  Bhupesh Kumar Mishra¹  Hari Ji Singh¹ 

关键词: Theoretical chemistry;    Hydrofluoroethers;    Potential energy surface;    Canonical transition state theory;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 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 × 10‒12 cm3 molecule‒1s‒1 at 298 K and 1 atm.

【 授权许可】

Unknown