A Theoretical Study of the Reaction Mechanism of the Biradical CH2 and O3

Chem. J. Chinese Universities ›› 1998, Vol. 19 ›› Issue (12): 2023.

• Articles • Previous Articles Next Articles

A Theoretical Study of the Reaction Mechanism of the Biradical CH₂ and O₃

HU Hai-Quan¹, LIU Cheng-Bu²

1. Department of Physics, Liaocheng Teacher's College, Liaocheng, 252059;
2. College of Chemistry, Shandong University, Jinan, 250100

Received:1997-11-17 Online:1998-12-24 Published:1998-12-24

Abstract

Abstract: The reaction mechanism of the singlet biradical CH₂ and O₃ has been studied by using ab initio method at HFlevel with 6-31G(d) basis set. The mechanism reveals that the reactant molecules are combined first to an energy-enriched intermediate, and then the intermediate is decomposed to CH₂Oand O₂. The reaction is exothermic by 697.12 kJ/mol.

Key words: Ab initio, Biradical CH₂, Ozone, Reaction mechanism, Potential curve

CLC Number:

O643.12

TrendMD:

HU Hai-Quan, LIU Cheng-Bu . A Theoretical Study of the Reaction Mechanism of the Biradical CH₂ and O₃[J]. Chem. J. Chinese Universities, 1998, 19(12): 2023.

[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.

A Theoretical Study of the Reaction Mechanism of the Biradical CH₂ and O₃

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments