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
收藏
页码：22 / 27
页数：6
相关论文
共 50 条
  • [41] Removal of Dibenzothiophene from Diesels by Extraction and Catalytic Oxidation with Acetamide-Based Deep Eutectic Solvents
    Hao, Dongmei
    Hao, Lingwan
    Deng, Changliang
    Ren, Wanzhong
    Guo, Congcong
    Lu, Hongying
    CHEMICAL ENGINEERING & TECHNOLOGY, 2019, 42 (06) : 1276 - 1282
  • [42] Oxidation of Dibenzothiophene in Model Diesel Using Hydroperoxide Generated via In-Situ Reaction of Octane with Oxygen
    Guo Erliang
    Li Jianxin
    Huang Xiaoqiao
    Duan Yongshen
    Zhang Lingcong
    Yan Lijun
    Lu Shuxiang
    CHINA PETROLEUM PROCESSING & PETROCHEMICAL TECHNOLOGY, 2018, 20 (01) : 116 - 122
  • [43] On the mechanism of reactive adsoption of dibenzothiophene on organic waste derived carbons
    Ania, C. O.
    Parra, J. B.
    Arenillas, A.
    Rubiera, F.
    Bandosz, T. J.
    Pis, J. J.
    APPLIED SURFACE SCIENCE, 2007, 253 (13) : 5899 - 5903
  • [44] Photocatalytic oxidation of dibenzothiophene using TiO2/bamboo charcoal
    Zhang, Juan
    Zhao, Dishun
    Wang, Jinlong
    Yang, Liyan
    JOURNAL OF MATERIALS SCIENCE, 2009, 44 (12) : 3112 - 3117
  • [45] STUDY OF ADSORPTION OF SULPHUR COMPOUNDS EMPLOYING A COMERCIAL DIESEL DOPPED WITH BENZOTHIOPHENE AND DIBENZOTHIOPHENE
    Scherer, Robison P.
    Malvesti, Alvaro L.
    Pergher, Sibele B. C.
    de Souza, Wladmir Ferraz
    QUIMICA NOVA, 2009, 32 (01): : 34 - U39
  • [46] Oxovanadium(IV)-catalysed oxidation of dibenzothiophene and 4,6-dimethyldibenzothiophene
    Ogunlaja, Adeniyi S.
    Chidawanyika, Wadzanai
    Antunes, Edith
    Fernandes, Manuel A.
    Nyokong, Tebello
    Torto, Nelson
    Tshentu, Zenixole R.
    DALTON TRANSACTIONS, 2012, 41 (45) : 13908 - 13918
  • [47] Enhanced reactivity of carbonyl compounds on MgO surface: A computational study
    Petrova, Galina P.
    Vayssilov, Georgi N.
    Galabov, Boris
    JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 2011, 342-43 : 67 - 73
  • [48] Theoretical study of interactions between 1-alkyl-3-methyimidazolium tetrafluoroborate and dibenzothiophene: DFT, NBO, and AIM analysis
    Niknam, M.
    Vatanparast, M.
    Shekaari, H.
    JOURNAL OF STRUCTURAL CHEMISTRY, 2017, 58 (07) : 1296 - 1306
  • [49] Oxidation of dibenzothiophene by hydrogen peroxide in the presence of bis(acetylacetonato)oxovanadium(IV)
    Silva, Goldie
    Voth, Samantha
    Szymanski, Paul
    Prokopchuk, Ernest M.
    FUEL PROCESSING TECHNOLOGY, 2011, 92 (08) : 1656 - 1661
  • [50] Oxidation of Dibenzothiophene with Molecular Oxygen in the Presence of Aldehydes and Transition Metal Salts
    Murata, Satoru
    Suzumura, Mika
    Nakayama, Shouya
    Orishita, Yu M.
    Namura, Singo
    Hatakeyama, Masahiko
    Sunada, Satoshi
    JOURNAL OF THE JAPAN PETROLEUM INSTITUTE, 2024, 67 (01) : 15 - 23
12345