Oxidation mechanism of dibenzothiophene compounds: A computational study

被引：13

作者：

Zeng, Xingye ^{[1
]}

Mo, Guidi ^{[1
]}

Wang, Hanlu ^{[2
]}

Zhou, Rujin ^{[1
]}

Zhao, Cunyuan ^{[3
]}

机构：

[1] Guangdong Univ Petrochem Technol, Coll Chem & Environm Engn, Maoming 525000, Peoples R China

[2] Guangdong Univ Petrochem Technol, Coll Chem & Life Sci, Maoming 525000, Peoples R China

[3] Sun Yat Sen Univ, Sch Chem & Chem Engn, MOE Key Lab Bioinorgan & Synthet Chem Environm &, Guangzhou 510275, Guangdong, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2014年 / 1037卷

基金：

中国国家自然科学基金;

关键词：

DFT; Oxidative; Dibenzothiophene; Sulfoxide; Sulfone; DENSITY FUNCTIONALS; DESULFURIZATION; THIOPHENE; ADSORPTION; KINETICS; THERMOCHEMISTRY; SULFUR; H2O2; FUEL; OIL;

D O I：

10.1016/j.comptc.2014.03.023

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 of the oxidation of three model heterocyclic organic sulfides dibenzothiophene (DBT), 4-methylbenzothiophene (MDBT) and 4,6-dimethyldibenzothiophene (2MDBT) were examined using HCO3H as oxidants adopting MP2, omega B97X-D, M06-2X and B3LYP methods at 6-311+G (d,p) level. The stationary points on the potential energy surfaces for the first and second oxidation reaction were fully optimized and characterized. The natural orbital population analysis (NPA) was also performed to understand the charge distribution. The calculated results may contribute to understanding the reaction mechanism of the ODS of refractory DBT sulfides. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：22 / 27

页数：6

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