Theoretical Studies on Reaction Potential Energy Surface of the Formyl Radical with Nitrogen Dioxide

Abstract

Abstract: The detail singlet potential energy surface of the HCONO₂system iSInvestigated at the B3LYPand CCSD(T)(single-point) levels with 6-311G(d,p) basis set to study the possible reaction mechanism of HCOwith NO₂From the reactant R(HCO+NO₂), two associated adducts HC(O)NO₂and H(O)CONO can be formed barrierlessly.Possible energetically allowed reaction pathways leading to seven low-lying dissociation products.The formation of HONO+CO(P2,P3), HNO+CO₂(P1) and H+CO²⁺NO(P6) are more favorable than other products on the consideration of kinetic and thermodynamic factors.The calculated results presented in this paper agree with the previous experiment investigations and may be helpful for understanding this chemical behavior of formyl radical.

Key words: Formyl radical, Potential energy surface, Density function, Transition state

CLC Number:

O641

TrendMD:

SUN Yang, SUN Yan-Bo, HUANG Xu-Ri, SUN Chia-Chung . Theoretical Studies on Reaction Potential Energy Surface of the Formyl Radical with Nitrogen Dioxide[J]. Chem. J. Chinese Universities, 2003, 24(11): 2027.

[1]	HE Hongrui, XIA Wensheng, ZHANG Qinghong, WAN Huilin. Density-functional Theoretical Study on the Interaction of Indium Oxyhydroxide Clusters with Carbon Dioxide and Methane [J]. Chem. J. Chinese Universities, 2022, 43(8): 20220196.
[2]	WONG Honho, LU Qiuyang, SUN Mingzi, HUANG Bolong. Rational Design of Graphdiyne-based Atomic Electrocatalysts： DFT and Self-validated Machine Learning [J]. Chem. J. Chinese Universities, 2022, 43(5): 20220042.
[3]	LIU Yang, LI Wangchang, ZHANG Zhuxia, WANG Fang, YANG Wenjing, GUO Zhen, CUI Peng. Theoretical Exploration of Noncovalent Interactions Between Sc₃C₂@C₈₀ and ［12］Cycloparaphenylene Nanoring [J]. Chem. J. Chinese Universities, 2022, 43(11): 20220457.
[4]	WANG Yuanyue, AN Suosuo, ZHENG Xuming, ZHAO Yanying. Spectroscopic and Theoretical Studies on 5-Mercapto-1，3，4-thiadiazole-2-thione Microsolvation Clusters [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220354.
[5]	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.
[6]	ZHOU Chengsi, ZHAO Yuanjin, HAN Meichen, YANG Xia, LIU Chenguang, HE Aihua. Regulation of Silanes as External Electron Donors on Propylene/butene Sequential Polymerization [J]. Chem. J. Chinese Universities, 2022, 43(10): 20220290.
[7]	ZHONG Shengguang, XIA Wensheng, ZHANG Qinghong, WAN Huilin. Theoretical Study on Direct Conversion of CH₄ and CO₂ into Acetic Acid over MCu₂O_x（M = Cu²⁺， Ce⁴⁺， Zr⁴⁺） Clusters [J]. Chem. J. Chinese Universities, 2021, 42(9): 2878.
[8]	HUANG Luoyi, WENG Yueyue, HUANG Xuhui, WANG Chaojie. Theoretical Study on the Structures and Properties of Flavonoids in Plantain [J]. Chem. J. Chinese Universities, 2021, 42(9): 2752.
[9]	MA Lijuan, GAO Shengqi, RONG Yifei, JIA Jianfeng, WU Haishun. Theoretical Investigation of Hydrogen Storage Properties of Sc， Ti， V-decorated and B/N-doped Monovacancy Graphene [J]. Chem. J. Chinese Universities, 2021, 42(9): 2842.
[10]	LIU Changhui, LIANG Guojun, LI Yanlu, CHENG Xiufeng, ZHAO Xian. Density Functional Theory Study of NH₃ Adsorption on Boron Nanotubes [J]. Chem. J. Chinese Universities, 2021, 42(7): 2263.
[11]	AN Feng, HU Xixi, XIE Daiqian. Research Advances on Nonadiabatic Energy Transfer Dynamics for Triatomic Molecules [J]. Chem. J. Chinese Universities, 2021, 42(7): 2103.
[12]	LIU Yang, LI Qingbo, SUN Jie, ZHAO Xian. Direct Synthesis of Graphene on AlN Substrates via Ga Remote Catalyzation [J]. Chem. J. Chinese Universities, 2021, 42(7): 2271.
[13]	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.
[14]	HU Wei, LIU Xiaofeng, LI Zhenyu, YANG Jinlong. Surface and Size Effects of Nitrogen-vacancy Centers in Diamond Nanowires [J]. Chem. J. Chinese Universities, 2021, 42(7): 2178.
[15]	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.

Theoretical Studies on Reaction Potential Energy Surface of the Formyl Radical with Nitrogen Dioxide

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments