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The single-electron hydrogen, lithium, and halogen bonds with HBe, H2B, and H3C radicals as the electron donor: an ab initio study

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Abstract

Quantum chemical calculations have been performed for the complexes with HBe, H2B, and H3C radicals as the electron donors and with HF, LiF, and ClF as the electron acceptors. For HBe, H2B, and H3C radicals, the ability of donating electrons is dependent on the nature of the electron donor atom. In addition, it is also affected by the nature of the electron acceptor atom. A partially covalent bond is formed in HBe–Cl···F and H2B–Cl···F complexes, which exhibits a large interaction energy, short binding distance, large bond elongation, and big frequency shift. The complexes have also been analyzed with natural bond orbital and atoms in molecules.

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Acknowledgments

This study was supported by the National Natural Science Foundation of China (20973149), the Program for New Century Excellent Talents in University, and the Outstanding Youth Natural Science Foundation of Shandong Province (JQ201006).

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Authors and Affiliations

  1. The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People’s Republic of China

    Qingzhong Li, Ran Li, Shichan Yi, Wenzuo Li & Jianbo Cheng

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  1. Qingzhong Li
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  2. Ran Li
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  3. Shichan Yi
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  4. Wenzuo Li
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  5. Jianbo Cheng
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Correspondence to Qingzhong Li.

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Li, Q., Li, R., Yi, S. et al. The single-electron hydrogen, lithium, and halogen bonds with HBe, H2B, and H3C radicals as the electron donor: an ab initio study. Struct Chem 23, 411–416 (2012). https://doi.org/10.1007/s11224-011-9884-y

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  • DOI: https://doi.org/10.1007/s11224-011-9884-y

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