Theoretical studies on the kinetics and thermochemistry of the gas-phase addition and H-abstraction reactions of 4-picoline with OH radical

被引：14

作者：

Devi, Kh Jogeshwari ^{[1
]}

Parveen, Salma ^{[1
]}

Chandra, Asit K. ^{[1
]}

机构：

[1] NE Hill Univ, Dept Chem, Shillong 793022, Meghalaya, India

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 480卷 / 4-6期

关键词：

HYDROGEN-ABSTRACTION; PYRIDINE; REACTIVITY; BENZENE;

D O I：

10.1016/j.cplett.2009.09.002

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：

Kinetics, mechanism and thermochemistry for the reaction between 4-picoline and OH radical are studied using the DFT methods MPWB1K and BB1K. Addition of OH radical to ring carbon sites and hydrogen abstraction reaction from all the potential sites are considered. Barrier heights and thermochemistry for all these addition and abstraction processes are calculated to identify the most reactive reaction channels in different temperature. The calculated total rate constant for the 4-picoline + OH reaction is in reasonably good agreement with the experimental value. However, contrary to the earlier reported results, our study shows that H-atom abstraction is also an important reaction channel for the 4-picoline + OH reaction even at 298 K. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：161 / 167

页数：7

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