Mechanistic and kinetics study of the gas phase reactions of methyltrifluoroacetate with OH radical and Cl atom

被引：24

作者：

Chakrabartty, Arup Kumar ^{[1
]}

Mishra, Bhupesh Kumar ^{[1
]}

Bhattacharjee, Debajyoti ^{[1
]}

Deka, Ramesh Chandra ^{[1
]}

机构：

[1] Tezpur Univ, Dept Chem Sci, Tezpur Nappam 784028, Assam, India

来源：

MOLECULAR PHYSICS | 2013年 / 111卷 / 07期

关键词：

H-abstraction; fluoroesters; potential energy surface; G2(MP2); canonical transition state theory; ENVIRONMENTAL REACTION CHAMBER; DENSITY-FUNCTIONAL THEORY; AB-INITIO; NONCOVALENT INTERACTIONS; THERMOCHEMICAL KINETICS; ATMOSPHERIC CHEMISTRY; 298; K; HYDROFLUOROETHERS; TRIFLUOROACETATE; (CF3)(2)CHOCH3;

D O I：

10.1080/00268976.2012.747707

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Theoretical investigations are carried out on the title reactions by means of ab initio and DFT methods. The optimized geometries, frequencies and minimum energy path are obtained at MPWB1K/6-31+G(d,p) level. Single point energy calculations are performed at MP2 and QCISD(T) levels of theory. Energetics were further refined by calculating the energy of the species with a high level G2(MP2) method. The rate constant of the two reactions are calculated at 298K and 1atm using Canonical Transition State Theory (CTST) utilizing the ab initio data obtained during the present study. The rate constant values are found to be 5.5x10(-14) and 5.9x10(-14)cm(3) molecule(-1) s(-1), respectively which are in good agreement with the experimental data.

引用

页码：860 / 867

页数：8

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