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Theoretical study of the mechanism for the ClOO + NO reaction on the singlet potential energy surface

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Abstract

A detailed quantum chemical study is performed on the mechanism of ClOO + NO reaction at the B3LYP/6-311+G (2d) level of theory combined with CCSD (T) single point energy calculation. The possible product channels for the reaction are obtained and discussed on the basis of the singlet [ClNO3] potential energy surface. The calculation indicates that the dominant product for the title reaction is ClO + NO2 by the direct dissociation of the initial adduct, and the formation of the other products is much less likely since they are unfavorable kinetically. A comparison is also made between the title reaction and the analogous reaction of FO2 + NO to gain a deeper insight into the mechanism of the XO2 + NO reactions.

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Acknowledgments

This work is supported by Harbin key Sci-tech project (No. 2010AA4BG004), the National Natural Science Foundation of China (NSFC No. 21001035) and Harbin Engineering University Fundamental Research Funding Project (No. 002100260727).

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Authors and Affiliations

  1. Key Laboratory of Superlight Materials and Surface Technology, Ministry of Education, College of Material Science and Chemical Engineering, Harbin Engineering University, Harbin, 150001, People’s Republic of China

    Yang Sun

  2. College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin, 150080, People’s Republic of China

    Miao Sun

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  1. Yang Sun
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  2. Miao Sun
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Correspondence to Yang Sun.

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Sun, Y., Sun, M. Theoretical study of the mechanism for the ClOO + NO reaction on the singlet potential energy surface. Struct Chem 23, 107–114 (2012). https://doi.org/10.1007/s11224-011-9845-5

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  • DOI: https://doi.org/10.1007/s11224-011-9845-5

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