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Theoretical studies on the dihydrogen bonding between shortchain hydrocarbon and magnesium hydride

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Abstract

The C—H…H dihydrogen-bonded complexes of methane, ethylene, acetylene, and their derivatives with magnesium hydride were systematically investigated at MP2/aug-cc-PVTZ level. The results confirm that the strength of dihydrogen bonding increases in the following order of proton donors: C(sp 3)—H<C(sp 2)—H<C(sp)—H and chlorine substituents enhance the C—H…H interaction. In the majority of the complexes with a cyclic structure, the Mg—H proton-accepting bond is more sensitive to the surroundings than C—H proton-donating bond. The nature of the electrostatic interaction in these C—H…H dihydrogen bonds was also unveiled by means of the atoms in molecules(AIM) analysis. The natural bond orbital(NBO) analysis suggests that the charge transfer in the cyclic complexes is characteristic of dual-channel. The direction of the net charge transfer in the cyclic complexes is contrary to that previously found in dihydrogen bonded systems.

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Authors and Affiliations

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130021, P. R. China

    Li Li, Fuquan Bai & Hongxing Zhang

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  1. Li Li
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  2. Fuquan Bai
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  3. Hongxing Zhang
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Corresponding author

Correspondence to Hongxing Zhang.

Additional information

Supported by the National Natural Science Foundation of China(Nos.21003057, 21173096), the National Basic Research Program of China(No.2013CB834801) and the Specialized Research Fund for the Doctoral Program of Higher Education of China(No.20110061110018).

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Li, L., Bai, F. & Zhang, H. Theoretical studies on the dihydrogen bonding between shortchain hydrocarbon and magnesium hydride. Chem. Res. Chin. Univ. 30, 831–836 (2014). https://doi.org/10.1007/s40242-014-4051-9

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  • DOI: https://doi.org/10.1007/s40242-014-4051-9

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