The OH-initiated atmospheric oxidation of divinyl sulfoxide: A theoretical investigation on the reaction mechanism

被引：2
|
作者：
Zhang, Weichao [1 ,2 ]
Zhang, Dongju [1 ]
机构：
[1] Shandong Univ, Inst Theoret Chem, Key Lab Colloid & Interface Chem, Minist Educ, Jinan 250100, Peoples R China
[2] Jiangsu Normal Univ, Coll Chem & Chem Engn, Xuzhou 221116, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2012年 / 543卷
基金：
中国国家自然科学基金;
关键词：
GAS-PHASE REACTIONS; PLESSET PERTURBATION-THEORY; TRANSITION-STATE THEORY; METHANE SULFINIC ACID; SINGLE WATER-MOLECULE; DIMETHYL-SULFOXIDE; TROPOSPHERIC CONDITIONS; QUANTUM-CHEMISTRY; SULFUR EMISSIONS; HARTREE-FOCK;
D O I：
10.1016/j.cplett.2012.06.067
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 potential energy surfaces for the OH + divinyl sulfoxide reaction in the presence of O-2/NO are theoretically characterized at the CCSD(T)/6-311+G(d,p)//BH&HLYP/6-311++G(d,p)+ZPE level of theory. Various possible pathways including the direct hydrogen abstraction channels and the addition-elimination channels are considered. The calculations show that the exclusive feasible entrance channel is the formation of adduct CH2(OH)CHS(O)CH=CH2 (IM1) in the initial reaction pathways. In the atmosphere, the newly formed adduct IM1 can further react with O-2/NO to form the dominant products HCHO + C(O)HS(O)CH=CH2 (P9). The calculated results confirm the experimental studies. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：61 / 67
页数：7
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