Ab Initio Study on Photolysis of Chlorine Nitrate and Its Isomers(Ⅱ)——Investigation of Reaction Mechanism of ClONO2→ClO+NO2

Chem. J. Chinese Universities ›› 1998, Vol. 19 ›› Issue (2): 284.

• Articles • Previous Articles Next Articles

Ab Initio Study on Photolysis of Chlorine Nitrate and Its Isomers(Ⅱ)——Investigation of Reaction Mechanism of ClONO₂→ClO+NO₂

LIN Meng-Hai¹, LIN Lian-Tang¹, CHIU CHOW Lue-Yung²

1. Department of Chemistry and Institute of Physical Chemistry, Xiamen University, Xiamen, 361005;
2. Department of Chemistry, Howard University, Washington D.C. 20059, U.S.A.

Received:1996-11-01 Online:1998-02-24 Published:1998-02-24

Abstract

Abstract: The reaction mechanism of photolysis for chlorine nitrate that causes ozone lost in the stratosphere ClONO₂→ClO+NO₂ has been studied by using ab initio calculation method. Two transition states TS2a and TS2b have been found, but it is difficult to overcome so high energy barrier to get to TS2a, and it is easy to pass TS2b over 4.20～4.35 eV energy barrier from the initial state(conformation (B) or (D)) to the final state. However only 1.20 eV is required to pass TS2b from ClO+NO₂ to ClONO₂, so reaction path (2) is a reversible reaction.

Key words: Chlorine nitrate, ClONO₂, Photolysis reaction, Reaction mechanism, Ab initio

CLC Number:

O641.12

TrendMD:

LIN Meng-Hai, LIN Lian-Tang, CHIU CHOW Lue-Yung. Ab Initio Study on Photolysis of Chlorine Nitrate and Its Isomers(Ⅱ)——Investigation of Reaction Mechanism of ClONO₂→ClO+NO₂[J]. Chem. J. Chinese Universities, 1998, 19(2): 284.

[1]	ZHOU Zixuan, YANG Haiyan, SUN Yuhan, GAO Peng. Recent Progress in Heterogeneous Catalysts for the Hydrogenation of Carbon Dioxide to Methanol [J]. Chem. J. Chinese Universities, 2022, 43(7): 20220235.
[2]	YANG Dan, LIU Xu, DAI Yihu, ZHU Yan, YANG Yanhui. Research Progress in Electrocatalytic CO₂ Reduction Reaction over Gold Clusters [J]. Chem. J. Chinese Universities, 2022, 43(7): 20220198.
[3]	SUN Cuihong, LYU Liqiang, LIU Ying, WANG Yan, YANG Jing, ZHANG Shaowen. Mechanism and Kinetics on the Reaction of Isopropyl Nitrate with Cl， OH and NO₃ Radicals [J]. Chem. J. Chinese Universities, 2022, 43(2): 20210591.
[4]	CHENG Yuanyuan, XI Biying. Theoretical Study on the Fragmentation Mechanism of CH₃SSCH₃ Radical Cation Initiated by OH Radical [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220271.
[5]	MENG Fanwei, GAO Qi, YE Qing, LI Chenxi. Potassium Poisoning Mechanism of Cu-SAPO-18 Catalyst for Selective Catalytic Reduction of NO_x by Ammonia [J]. Chem. J. Chinese Universities, 2021, 42(9): 2832.
[6]	YANG Yiying, ZHU Rongxiu, ZHANG Dongju, LIU Chengbu. Theoretical Study on Gold-catalyzed Cyclization of Alkynyl Benzodioxin to 8-Hydroxy-isocoumarin [J]. Chem. J. Chinese Universities, 2021, 42(7): 2299.
[7]	LI Xinyi, LIU Yongjun. Theoretical Insights into the Cleavage of β-Hydroxy Ketone Catalyzed by Artificial Retro-aldolase RA95.5-8F [J]. Chem. J. Chinese Universities, 2021, 42(7): 2306.
[8]	LI Yiwei, SHENTU Jiangtao, WANG Jingbo, LI Xiangyuan. Combustion Mechanism Construction Based on Minimized Reaction Network： C1⁃Oxygen Combustion [J]. Chem. J. Chinese Universities, 2021, 42(6): 1871.
[9]	TIAN Shengqiao, WEI Meiju. Reaction Mechanism for Rh（Ⅱ）-catalyzed ［3+3］ Cyclization of Indole Derivatives and Propertis of Product [J]. Chem. J. Chinese Universities, 2021, 42(6): 1899.
[10]	REN Ying, LI Changhua, WANG Tao, XUE Shanshan, ZHANG Tingting, JIA Jianfeng, WU Haishun. Theoretical Studies on Pd-catalyzed Oxidative N─H Carbonylation to Synthesis of 1，3，4-Oxadiazole-2（3H）-one Heterocyclic Compounds [J]. Chem. J. Chinese Universities, 2021, 42(6): 1793.
[11]	QI Guodong, YE Xiaodong, XU Jun, DENG Feng. Progress in NMR Studies of Carbohydrates Conversion on Zeolites [J]. Chem. J. Chinese Universities, 2021, 42(1): 148.
[12]	LI Xiangyuan, SHENTU Jiangtao, LI Yiwei, LI Juanqin, WANG Jingbo. Combustion Mechanism Construction Based on Minimized Reaction Network: Hydrogen-Oxygen Combustion ^† [J]. Chem. J. Chinese Universities, 2020, 41(4): 772.
[13]	LI Xiangyuan,YAO Xiaoxia,SHENTU Jiangtao,SUN Xiaohui,LI Juanqin,LIU Mingxia,XU Shimin. Combustion Reaction Mechanism Construction by Two-parameter Rate Constant Method ^† [J]. Chem. J. Chinese Universities, 2020, 41(3): 512.
[14]	ZHANG Lin, ZHANG Wei, YUE Xin, LI Pengjie, YANG Zuoyin, PU Min, LEI Ming. Theoretical Study on Mechanism of CO₂ Hydrogenation to Formic Acid Catalyzed by Manganese Complex ^† [J]. Chem. J. Chinese Universities, 2019, 40(9): 1911.
[15]	ZHANG Xiaoying,DU Guifang,ZHU Bo,GUAN Wei. Theoretical Mechanistic Study on Nickel-Catalyzed Cycloaddition of Azetidinone with Butadiene^† [J]. Chem. J. Chinese Universities, 2019, 40(4): 770.

Ab Initio Study on Photolysis of Chlorine Nitrate and Its Isomers(Ⅱ)——Investigation of Reaction Mechanism of ClONO₂→ClO+NO₂

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments