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Synergistic and diminutive effects between halogen bond and lithium bond in complexes involving aromatic compounds

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Abstract

Quantum chemical calculations have been performed to study the interplay between halogen bond and lithium bond in the ternary systems FX-C6H5CN-LiF, FLi-C6H5CN-XF, and FLi-C6H5X-NH3 (X = Cl, Br, and I) involving aromatic compounds. This effect was studied in terms of interaction energy, electron density, charge transfer, and orbital interaction. The results showed that both FX-C6H5CN-LiF and FLi-C6H5CN-XF exhibit diminutive effects with the weakening of halogen bond and lithium bond, while FLi-C6H5X-NH3 displays synergistic effects with the strengthening of halogen bond and lithium bond. The nature of halogen bond and lithium bond in the corresponding binary complexes has been unveiled by the quantum theory of atoms in molecules methodology and energy decomposition analysis.

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Acknowledgments

This study was supported by the National Natural Science Foundation of China (21573188) and the Program for New Century Excellent Talents in University (NCET-2010-0923).

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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

    Mingxiu Liu, Mengyang Cai, Qingzhong Li, Wenzuo Li & Jianbo Cheng

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  1. Mingxiu Liu
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  2. Mengyang Cai
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  3. Qingzhong Li
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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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Liu, M., Cai, M., Li, Q. et al. Synergistic and diminutive effects between halogen bond and lithium bond in complexes involving aromatic compounds. J Mol Model 21, 257 (2015). https://doi.org/10.1007/s00894-015-2809-8

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  • DOI: https://doi.org/10.1007/s00894-015-2809-8

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