On the Theoretical Study of the Potential Energy Surface for the C2H+NO2Reaction

Abstract

Abstract: Asinglet potential energy surface for the reaction of C₂H radical with molecular NO₂is studied at the CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPE level to give three products P1(HCCO+NO), P2(HCNO+CO) and P3(HCN+CO₂). The RRKM calculations are performed to estimate the total and individual rate constants. It is shown that the total rate for the reaction C₂H+NO₂can be expressed as 1.427×10^-12×T^0.556×exp(190.547/T) cm·molecule·s^-1, and the major products P1 is more than 96% and the minor products P2 and P3 are less than 4%.

Key words: Ethynyl radical, Nitrogen dioxide, Potential energy surface of reaction, Rate constant

CLC Number:

O641

TrendMD:

WEI Zhi-Gang, HUANG Xu-Ri, SUN Yan-Bo, SUN Chia-Chung . On the Theoretical Study of the Potential Energy Surface for the C₂H+NO₂Reaction[J]. Chem. J. Chinese Universities, 2003, 24(12): 2224.

[1]	WANG Jian, ZHANG Hongxing. Theoretical Study on the Structural-photophysical Relationships of Tetra-Pt Phosphorescent Emitters [J]. Chem. J. Chinese Universities, 2021, 42(7): 2245.
[2]	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.
[3]	WANG Ning,ZHU Huifang,WANG Lu,ZHANG Tiantian,GU Jiali,SHU Jie. Structural Identification and Asymmetric-exchange Dynamics Study of Esomeprazole Magnesium in Specific Solution as Probed by Using ¹H NMR Spectra^† [J]. Chem. J. Chinese Universities, 2018, 39(9): 1919.
[4]	LI Yingli, WANG Jingbo, LI Xiangyuan. Kinetic Mechanism Study on Low Temperature for Decalin Combustion^† [J]. Chem. J. Chinese Universities, 2018, 39(6): 1212.
[5]	ZHOU Liting, LEI Xiaoyang, WANG Weina, CHEN Dongping, LIU Fengyi, WANG Wenliang. Reaction Mechanism of Criegee Intermediate RCHOO(R=H, CH₃) with Nitrogen Dioxide and Formation of HNO₃ in the Atmosphere [J]. Chem. J. Chinese Universities, 2018, 39(5): 956.
[6]	FANG Sheng, LIU Jingjing, DUAN Xuemei, TAO Fuming, LIU Jingyao. Ab initio Calculation and Kinetic Investigation of Monacid-catalyzed Decomposition of Sulfurous Acid [J]. Chem. J. Chinese Universities, 2017, 38(8): 1390.
[7]	MA Qian, WANG Weina, ZHAO Qiangli, LIU Fengyi, WANG Wenliang. Theoretical Studies on the Reaction Mechanism of Criegee Intermediates RCHOO(R=H, CH₃) with NCO Radical^† [J]. Chem. J. Chinese Universities, 2017, 38(4): 613.
[8]	WANG Rui, LI Yili, FENG Xukai, SONG Liang, ZHANG Tianlei, WANG Zhuqing, JIN Lingxia, ZHANG Qiang, XU Qiong, WANG Zhiyin. Catalytic Effect of n(H₂O)(n=1,2) on the Reaction of HO₂+NOHNO₃ ^† [J]. Chem. J. Chinese Universities, 2017, 38(3): 429.
[9]	GAO Zhifang, WANG Weina, MA Qian, LIU Fengyi, WANG Wenliang. Theoretical Studies on the Reaction Mechanism of Criegee Intermediates CH₃CHOO with OH Radicals^† [J]. Chem. J. Chinese Universities, 2016, 37(3): 513.
[10]	ZHU Peng, DUAN Xuemei, LIU Jingyao. Mechanism and Kinetics of the Hydrogen-abstraction Reaction of CF₂ClC(O)OCH₂CH₃ with OH Radicals^† [J]. Chem. J. Chinese Universities, 2016, 37(1): 79.
[11]	WANG Kuan, CHEN Jiangang, WANG Bozhou, LU Jian, WANG Wenliang, LIU Fengyi, ZHOU Cheng, LIAN Peng, LIU Zhongwen, LIU Zhaotie. Mechanisms and Kinetics of the Synthesis of FOX-12^† [J]. Chem. J. Chinese Universities, 2015, 36(3): 531.
[12]	HU Xixi, YANG Junying, XIE Daiqian. State-to-state Quantum Dynamics of Reaction N+NH→N₂+H [J]. Chem. J. Chinese Universities, 2015, 36(11): 2198.
[13]	LI Yue, FANG Decai. Density Functional Theory Studies on the t-Butoxyl Radical Mediated Hydrogen Atom Transfer Reactions^† [J]. Chem. J. Chinese Universities, 2015, 36(10): 1954.
[14]	MA Peng, SONG Jinou, SONG Chonglin, LÜ Gang, CHEN Chaoxu, YANG Chuanwang. Effect of H-atom Abstraction Reactions Among C₂H₃, C₂H₅OH and CH₃HCO on the Combustion of Ethanol-Hydrocarbon Fuels^† [J]. Chem. J. Chinese Universities, 2015, 36(1): 149.
[15]	GUO Sha, WANG Weina, JIN Lingxia, WANG Shuai, WANG Wenliang. Mechanistic Studies on CH₃CH₂O+HCHO Reaction and Rate Constants of Major Channel^† [J]. Chem. J. Chinese Universities, 2014, 35(6): 1300.

On the Theoretical Study of the Potential Energy Surface for the C₂H+NO₂Reaction

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments