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Dissecting the nature of halogen bonding interactions from energy decomposition and wavefunction analysis

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Abstract

Halogen-bonded complexes: CF3X···A(CH3)n where X = Cl, Br, I; A = N, P or O, S; n = 0, 1, 2, 3 are investigated through the total energy decomposition analysis (EDA), quantum theory of atoms in molecules (QTAIM). QTAIM results show that the closed-shell interactions are characteristic of a halogen bond. EDA results indicate the predominant role of the exchange–correlation energy rather than the electrostatic potential; compared with the electrostatic potential, the steric energy makes less important contributions to the total interaction energy.

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Acknowledgements

The authors are also grateful to the Project supported by the Natural Science Foundation of Zhejiang Province, P. R. China (LY15B030001) and Chemical Engineering and Technology of Zhejiang Province First-Class Discipline (Taizhou University).

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Authors and Affiliations

  1. Taizhou College of Pharmaceutical and Chemical Engineering, Taizhou, 318000, Zhejiang, People’s Republic of China

    Zhong Ai-Guo

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  1. Zhong Ai-Guo
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Correspondence to Zhong Ai-Guo.

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Ai-Guo, Z. Dissecting the nature of halogen bonding interactions from energy decomposition and wavefunction analysis. Monatsh Chem 148, 1259–1267 (2017). https://doi.org/10.1007/s00706-017-1937-5

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  • DOI: https://doi.org/10.1007/s00706-017-1937-5

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