Theoretical studies on the kinetics and reactivity of the gas-phase addition and H-abstraction reactions of methylpyridine with atomic chlorine

被引：2

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：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2009年 / 910卷 / 1-3期

关键词：

Picoline; Atomic chlorine; Addition; Hydrogen abstraction; Kinetics; DFT; BOND-DISSOCIATION ENTHALPIES; HYDROGEN-ABSTRACTION; ACTIVATION-ENERGIES; PYRIDINE; OH; THERMOCHEMISTRY; MECHANISM; RADICALS; DYNAMICS;

D O I：

10.1016/j.theochem.2009.06.006

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：

The atmospheric chemistry of pyridine and methylpyridine (picoline) are important because of its presence in the atmosphere from industrial sources and also from the coal combustion. Theoretical investigations are carried out on the mechanism, kinetics and thermochemistry for the reaction between methylpyridine [C5H4(CH3)N, picoline] and atomic chlorine (Cl) using the hybrid density functional model BB1K. Thermodynamic and kinetic parameters for addition of Cl to N-atom of picoline as well as to ring carbon sites and hydrogen abstraction reactions from all the potential sites are calculated. This helps to identify the most reactive reaction channels in different temperature range. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：1 / 7

页数：7

共 34 条

[1] THE PYRIDINE-CHLORINE ATOM 3-ELECTRON-BOND INTERMEDIATE [J].

ABURAQABAH, A ;

SYMONS, MCR .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (23) :8614-8615

[2]

[Anonymous], ATSDR TOX PROF 4

[3]

[Anonymous], ATSDR TOX PROF 5

[4]

[Anonymous], 2017, J MOL STRUCT, DOI DOI 10.1016/J.MOLSTRUC.2017.03.014

[5] ATMOSPHERIC CHEMISTRY OF ANILINE, N,N-DIMETHYLANILINE, PYRIDINE, 1,3,5-TRIAZINE, AND NITROBENZENE [J].

ATKINSON, R ;

TUAZON, EC ;

WALLINGTON, TJ ;

ASCHMANN, SM ;

AREY, J ;

WINER, AM ;

PITTS, JN .

ENVIRONMENTAL SCIENCE & TECHNOLOGY, 1987, 21 (01) :64-72

[6] A mechanistic study of the reactions of H, O (3p), and OH with monocyclic aromatic hydrocarbons by density functional theory [J].

Barckholtz, C ;

Barckholtz, TA ;

Hadad, CM .

JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (01) :140-152

[7] PYRIDINE COMPLEXES OF CHLORINE ATOMS [J].

BRESLOW, R ;

BRANDL, M ;

HUNGER, J ;

TURRO, N ;

CASSIDY, K ;

KROGHJESPERSEN, K ;

WESTBROOK, JD .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (23) :7204-7206

[8] A DFT study on the C-H bond dissociation enthalpies of haloalkanes: Correlation between the bond dissociation enthalpies and activation energies for hydrogen abstraction [J].

Chandra, AK ;

Uchimaru, T .

JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (40) :9244-9249

[9] The C-H bond dissociation enthalpies of haloethers and its correlation with the activation energies for hydrogen abstraction by OH radical: A DFT study [J].

Chandra, AK ;

Uchimaru, T .

CHEMICAL PHYSICS LETTERS, 2001, 334 (1-3) :200-206

[10] OCEANIC PHYTOPLANKTON, ATMOSPHERIC SULFUR, CLOUD ALBEDO AND CLIMATE [J].

CHARLSON, RJ ;

LOVELOCK, JE ;

ANDREAE, MO ;

WARREN, SG .

NATURE, 1987, 326 (6114) :655-661

← 1 2 3 4 →