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Influence of insertion of a noble gas atom on halogen bonding in H2O···XCCNgF and H3N···XCCNgF (X = Cl and Br; Ng = Ar, Kr, and Xe) complexes

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Abstract

The H2O···XCCNgF and H3N···XCCNgF (X = Cl and Br; Ng = Ar, Kr, and Xe) complexes have been studied with quantum chemical calculations at the MP2/aug-cc-pVTZ level. The results show that the inserted noble gas atom has an enhancing effect on the strength of halogen bond, and this enhancement is weakened with the increase of noble gas atomic number. The methyl and Li substituents in the electron donor strengthen the halogen bond. The interaction energy increases from −3.75 kcal/mol in H3N–BrCCF complex to −9.66 kcal/mol in H2LiN–BrCCArF complex. These complexes have been analyzed with atoms in molecules, natural bond orbital, molecular electrostatic potentials, and energy decomposition calculations.

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Acknowledgments

This study was supported by the National Natural Science Foundation of China (20973149), the Outstanding Youth Natural Science Foundation of Shandong Province (JQ201006), and the Program for New Century Excellent Talents in University. It was also supported in part by the open project of State Key Laboratory of supramolecular structure and materials (SKLSSM201216) from Jilin University, China.

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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

    Qing-Zhong Li, Wen-Ming Liu, Ran Li, Wen-Zuo Li & Jian-Bo Cheng

  2. Yantai Nanshan University, Yantai, 264005, People’s Republic of China

    Bao-An Gong

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  1. Qing-Zhong Li
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  2. Wen-Ming Liu
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  3. Ran Li
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  4. Wen-Zuo Li
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  5. Jian-Bo Cheng
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  6. Bao-An Gong
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Corresponding authors

Correspondence to Qing-Zhong Li or Bao-An Gong.

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11224_2012_36_MOESM1_ESM.doc

Figure S1. Relationship of the interaction energy and the electron density at the intermolecular BCP in the O···Cl (■), O···Br (▲), and N···Br (♦) halogen-bonded complexes (DOC 103 kb)

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Li, QZ., Liu, WM., Li, R. et al. Influence of insertion of a noble gas atom on halogen bonding in H2O···XCCNgF and H3N···XCCNgF (X = Cl and Br; Ng = Ar, Kr, and Xe) complexes. Struct Chem 24, 25–31 (2013). https://doi.org/10.1007/s11224-012-0036-9

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  • DOI: https://doi.org/10.1007/s11224-012-0036-9

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