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Theoretical study of noncovalent interactions in XCN···YO2H (X = F, Cl, Br, I; Y = P, As, Sb) complexes

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Abstract

Noncovalent interactions in XCN···YO2H (X = F, Cl, Br, I; Y = P, As, Sb) complexes were investigated using ab initio calculations at the MP2/aug-cc-pVDZ level of theory. There are four different configurations of these complexes, and the complexes are formed via hydrogen bonds, halogen bonds, π-hole interactions, or dual interactions. An examination of binding distances and interaction energies suggested that π-hole bonds are more stable than the other interactions. Molecular electrostatic potentials, electron densities, second-order stabilization energies, and electron density differences were computed to study the character of these interactions.

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Acknowledgments

The author is grateful for the help provided by the High-Performance Computing Center in Shandong University and the reasonable advice of Prof. Feng at Shandong University.

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Authors and Affiliations

  1. Department of Chemical Engineering, Zibo Vocational Institute, Zibo, 255314, Shandong Province, People’s Republic of China

    Qiang Zhao

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  1. Qiang Zhao
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Correspondence to Qiang Zhao.

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Zhao, Q. Theoretical study of noncovalent interactions in XCN···YO2H (X = F, Cl, Br, I; Y = P, As, Sb) complexes. J Mol Model 23, 188 (2017). https://doi.org/10.1007/s00894-017-3358-0

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  • DOI: https://doi.org/10.1007/s00894-017-3358-0

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