Insight into the gas phase dissociation of CF3CH2I and its reactions with H and OH by first principles

被引：5

作者：

Ameer, Shaan ^{[1
]}

Tomar, Monika ^{[2
]}

Jha, Pradip Kumar ^{[3
]}

Gupta, Vinay ^{[1
]}

机构：

[1] Univ Delhi, Dept Phys & Astrophys, Delhi 110007, India

[2] Univ Delhi, Dept Phys, Miranda House, Delhi 110007, India

[3] Univ Delhi, Dept Phys, DDU Coll, Delhi 110078, India

来源：

JOURNAL OF MOLECULAR MODELING | 2018年 / 24卷 / 11期

关键词：

CF3CH2I; Hydroiodofluorocarbons; Radical scavenging; Dissociation; Dmol3; ELIMINATION-REACTIONS; TRANSITION-STATE; ALKYL IODIDES; ETHYL IODIDE; AB-INITIO; HYDROGEN; PYROLYSIS; KINETICS; ENTHALPIES; ENERGIES;

D O I：

10.1007/s00894-018-3847-9

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The Arrhenius kinetic parameters of dissociation reactions and reactions of CF3CH2I with radicals like H, O, and OH are determined using highly accurate first principles calculations. Thermophysical properties like molar heat capacity (C-p), thermal stability index, and the bond dissociation energies are also determined for the CF3CH2I molecule under the PBE/DNP formalism. Since, there are no theoretical study or experimental investigation reports available regarding the dissociation reactions of CF3CH2I and reactions of this molecule with the H and OH radical, a parallel comparative analysis is done with similar iodoalkanes to ascertain the precision of the results obtained. The atmospheric lifetime of 0.54years is obtained for this molecule.

引用

页数：9

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