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Interplay between halogen and chalcogen bonding in the XCl∙∙∙OCS∙∙∙NH3 (X = F, OH, NC, CN, and FCC) complex

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Abstract

The interplay between halogen and chalcogen bonding in the XCl∙∙∙OCS and XCl∙∙∙OCS∙∙∙NH3 (X = F, OH, NC, CN, and FCC) complex was studied at the MP2/6-311++G(d,p) computational level. Cooperative effect is observed when halogen and chalcogen bonding coexist in the same complex. The effect is studied by means of binding distance, interaction energy, and cooperative energy. Molecular electrostatic potential calculation reveals the electrostatic nature of the interactions. Cooperative effect is explained by the difference of the electron density. Second-order stabilization energy was calculated to study the orbital interaction in the complex. Atoms in molecules analysis was performed to analyze the enhancement of the electron density in the bond critical point.

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Acknowledgments

The author is grateful for the help of the high performance computing center in Shandong University and reasonable advice of Prof. Feng in 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. Interplay between halogen and chalcogen bonding in the XCl∙∙∙OCS∙∙∙NH3 (X = F, OH, NC, CN, and FCC) complex. J Mol Model 20, 2458 (2014). https://doi.org/10.1007/s00894-014-2458-3

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  • DOI: https://doi.org/10.1007/s00894-014-2458-3

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