Inverse hydrogen bonds between SiH_4 and hydrides of Na,Mg and Be |
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| Authors: | YUAN Kun- ZUO GuoFang LIU YanZhi ZHU YuanCheng LIU XinWen & ZHANG JunYan Key Laboratory for New Molecule Design Function of Gansu Education |
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| Institution: | YUAN Kun1-,ZUO GuoFang1,LIU YanZhi1,ZHU YuanCheng1,LIU XinWen1 & ZHANG JunYan2 1Key Laboratory for New Molecule Design and Function of Gansu Education Department,College of Life-Science and Chemistry,Tianshui Normal University,Tianshui 741001,China 2State Key Laboratory of Solid Lubrication,Lanzhou Institute of Chemical Physics,Chinese Academy of Sciences,Lanzhou 730000,China |
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| Abstract: | The optimized geometries of the three complexes between MeHn (Me=Na,Mg,Be;n=1 or 2) and SiH4 have been calculated at the B3LYP/6-311++g**,MP2/6-311++g(3df,3pd) and MP2/aug-cc-pvtz levels,respectively.The red-shift inverse hydrogen bonds (IHBs) based on Si-H,an electron donor,were reported.The calculated binding energies with basis set super-position error (BSSE) correction of the three complexes are-5.98,-8.65 and-3.96 kJ mol-1 (MP2/6-311++g(3df,3pd)),respectively,which agree with the results obtained via M... |
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| Keywords: | SiH4 metal hydride inverse hydrogen bond electron density topological property |
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