Theoretical Studies on the Dihydrogen Bonding Between Shortchain Hydrocarbon and Magnesium Hydride

doi:10.1007/s40242-014-4051-9

Chemical Research in Chinese Universities ›› 2014, Vol. 30 ›› Issue (5): 831-836.doi: 10.1007/s40242-014-4051-9

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Theoretical Studies on the Dihydrogen Bonding Between Shortchain Hydrocarbon and Magnesium Hydride

LI Li, BAI Fuquan, ZHANG Hongxing

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

Received:2014-02-20 Revised:2014-03-21 Online:2014-10-01 Published:2014-09-22
Contact: ZHANG Hongxing E-mail:zhanghx@jlu.edu.cn
Supported by:
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).

Abstract

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(sp³)-H<C(sp²)-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.

Key words: Dihydrogen bond, Atom in molecule(AIM) theory, Bond critical point, Natural bond orbital(NBO), Charge transfer

LI Li, BAI Fuquan, ZHANG Hongxing. Theoretical Studies on the Dihydrogen Bonding Between Shortchain Hydrocarbon and Magnesium Hydride[J]. Chemical Research in Chinese Universities, 2014, 30(5): 831-836.

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Theoretical Studies on the Dihydrogen Bonding Between Shortchain Hydrocarbon and Magnesium Hydride

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