Addition complexes of dimethyl sulfide (DMS) and OH radical and their reactions with O2 by ab initio and density functional theory

被引：33

作者：

Wang, LM

Zhang, JS ^{[1
]}

机构：

[1] Univ Calif Riverside, Dept Chem, Riverside, CA 92521 USA

[2] Univ Calif Riverside, Air Pollut Res Ctr, Riverside, CA 92521 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 543卷

基金：

美国国家科学基金会;

关键词：

dimethyl sulfide; ab initio; addition complex; 2c-3e bonding;

D O I：

10.1016/S0166-1280(00)00866-6

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：

Two weakly bound complexes between CH3SCH3 (DMS) and OH, via 2-center-3-electron (2c-3e) bonding and dipole-dipole interaction, have been identified by density functional theory (DFT-B3LYP). The 2c-3e bonding complex is more stable at Gaussian-2 level with -31 kJ/mol relative to DMS+OH. Similar structures are found for the complex of CH3SH with OH. Subsequent reaction of the 2c-3e DMS OH adduct with O-2 is also studied by DFT. A complex between the DMS-OH adduct and O-2 with a strong S-O single bond characteristic is identified. Dissociation or H-atom abstraction of this complex could lead to the formation of (CH3)(2)SO. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：167 / 175

页数：9

共 50 条

[41] Ab initio quantum chemical studies on the reactions of CF3O2 with OH
Du, Benni
Zhang, Weichao
CHEMICAL PHYSICS, 2006, 327 (01) : 10 - 14
[42] Computational study of the CH4+OH->CH3+H2O reaction using ab initio and density functional theory methods
Jursic, BS
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1996, 92 (19): : 3467 - 3471
[43] Deuterium isotope effects on rotation of methyl hydrogens.: A study of the dimethyl ether radical cation by ESR spectroscopy and ab initio and density functional theory
Shiotani, M
Isamoto, N
Hayashi, M
Fängström, T
Lunell, S
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (49) : 12281 - 12288
[44] Binding of CO, NO, and O2 to Heme by Density Functional and Multireference ab Initio Calculations (vol 112, pg 11824, 2008)
Radon, Mariusz
Pierloot, Kristine
JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 115 (26): : 7871 - 7871
[45] Monoligand Zn(II) complexes:: Ab initio benchmark calculations and comparison with density functional theory methodologies
Rayon, Victor M.
Valdes, Haydee
Diaz, Natalia
Suarez, Dimas
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2008, 4 (02) : 243 - 256
[46] Understanding the Magnetic Anisotropy in a Family of N23- Radical-Bridged Lanthanide Complexes: Density Functional Theory and ab Initio Calculations
Zhang, Yi-Quan
Luo, Cheng-Lin
Wang, Bing-Wu
Gao, Song
JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 117 (42): : 10873 - 10880
[47] Ab initio and transition state theory study of the OH + HO2 → H2O + O2(3Σg-)/O2(1Δg) reactions: yield and role of O2(1Δg) in H2O2 decomposition and in combustion of H2
Monge-Palacios, M.
Sarathy, S. Mani
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 20 (06) : 4478 - 4489
[48] Variational Transition-State Theory Study of the Rate Constant of the DMS•OH Scavenging Reaction by O2
Ramirez-Anguita, Juan M.
Gonzalez-Lafont, Angels
Lluch, Jose M.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2011, 32 (10) : 2104 - 2118
[49] Ab initio density functional theory studies on oxygen stabilization at the V2O3(0001) surface
Czekaj, I
Hermann, K
Witko, M
SURFACE SCIENCE, 2003, 545 (1-2) : 85 - 98
[50] Ab initio density functional theory studies of hydrogen adsorption at the V2O5(010) surface
Hermann, K
Chakrabarti, A
Druzinic, R
Witko, M
PHYSICA STATUS SOLIDI A-APPLIED RESEARCH, 1999, 173 (01): : 195 - 208

← 1 2 3 4 5 →