Reaction of CS2 with CHBr•− and CBr2•− in the gas phase: a Theoretical Mechanistic Study

被引：0

作者：

Liang Junxi

Wei Yajun

Li Yu

Zhang Qiang

Geng Zhiyuan

机构：

[1] Northwest University for Nationalities,College of Chemical Engineering

[2] Institute of Arid Meteorology,Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Key Laboratory of Eco

[3] CMA,environment

[4] Key Laboratory of Arid Climatic Change and Reducing Disaster of Gansu Province,related Polymer Materials

[5] Key Open Laboratory of Arid Climatic Change and Disaster Reduction of CMA,undefined

[6] Ministry of Education,undefined

[7] Northwest Normal University,undefined

来源：

Journal of the Iranian Chemical Society | 2014年 / 11卷

关键词：

CS; molecule; Reaction mechanism; Density functional theory (DFT);

D O I：

暂无

中图分类号：

学科分类号：

摘要：

The mechanisms of reactions of CS2 with CHBr•−/CBr2•− anions have been investigated by density functional theory calculations. Our results strongly suggest that the main pathway is middle-C attack, which is highly exothermic. The primary ionic products are Br− and C2S2−, and SCHBr− is a minor product. Theoretical results are consistent with experimental observation. Based on the investigations presented here, we confirm that CHBr•− is more reactive than CBr2•−.

引用

页码：1345 / 1352

页数：7

共 50 条

[31] RATE OF REACTION OF OH WITH CS2
WINE, PH
SHAH, RC
RAVISHANKARA, AR
JOURNAL OF PHYSICAL CHEMISTRY, 1980, 84 (20): : 2499 - 2503
[32] Reaction of OH radical with CS2
Bulatov, V.P.
Iogansen, A.A.
Kulakov, P.V.
Sarkisov, O.M.
Cheskis, S.G.
Hassinen, E.
Soviet journal of chemical physics, 1992, 9 (06): : 1416 - 1422
[33] Theoretical studies on the reaction of atomic O(3P) with CS2
Meng, LP
Zheng, SJ
Cai, XH
ACTA PHYSICO-CHIMICA SINICA, 1999, 15 (11) : 990 - 996
[34] Theoretical study of the 1CHBr + 3O2 reaction
Shi, Congyun
Zhan, Zhigang
Liu, Xingzhong
Ke, Changmei
Lv, Zaosheng
ADVANCES IN CHEMICAL ENGINEERING, PTS 1-3, 2012, 396-398 : 2438 - 2442
[35] Mechanistic and kinetics study on the reaction of CF3CBr(sic)CH2 with OH: A theoretical study
Zhang, Yunju
Sun, Yuxi
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2020, 33 (10)
[36] Measurements of W-value, mobility and gas gain in electronegative gaseous CS2 and CS2 gas mixtures
Pushkin, Kirill
Snowden-Ifft, Daniel
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT, 2009, 606 (03): : 569 - 577
[37] Vanadium insertion into CO2, CS2 and OCS:: A comparative theoretical study
Pápai, I
Hannachi, Y
Gwizdala, S
Mascetti, J
JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (16): : 4181 - 4186
[38] A theoretical study of vibrational effects on strong field ionization of CS2
Zhang, Meixia
Xu, Guangwen
Lu, Guoying
Song, Peng
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2018, 17 (08):
[39] KINETICS OF REACTION BETWEEN CS2 AND AMINES
KOTHARI, PJ
SHARMA, MM
CHEMICAL ENGINEERING SCIENCE, 1966, 21 (05) : 391 - &
[40] REACTION OF AMINO-SUGARS WITH CS2
JOCHIMS, JC
CHEMISCHE BERICHTE-RECUEIL, 1975, 108 (07): : 2320 - 2328

← 1 2 3 4 5 →