Inverse hydrogen bonds between SiH4 and hydrides of Na, Mg and Be

来源 :中国科学：化学英文版 | 被引量 : 0次 | 上传用户：cnfjwbx

【摘要】

：

在 MeH n 之间的三建筑群的优化几何学(Me=Na， Mg，；n=1 或 2 ) 并且 SiH4 在 B3LYP/6-311++g * 被计算了 * ， MP2/6-311++g (3df,3pd ) 和 MP2/aug-cc-pvtz 分别地铺平。红移动的

【作者】

：

YUAN Kun ZUO GuoFang LIU YanZh

【机构】

：

KeyLaboratoryforNewMoleculeDesignandFunctionofGansuEducationDepartment,CollegeofLife-ScienceandChemi

【出处】

：

中国科学：化学英文版

【发表日期】

：

2011年1期

【关键词】

：

SIH4 氢化钠氢键氢化物优化几何构型镁电子供体相对稳定性 SiH4 metal hydride inverse hydrogen bond

【基金项目】

：

This work was supported by the National Natural Science Foundation of China （50975273） and the ＂QingLan＂ Talent Engineering Funds of Tianshui Normal University.

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在 MeH n 之间的三建筑群的优化几何学(Me=Na， Mg，；n=1 或 2 ) 并且 SiH4 在 B3LYP/6-311++g * 被计算了 * ， MP2/6-311++g (3df,3pd ) 和 MP2/aug-cc-pvtz 分别地铺平。红移动的反的氢契约(IHB ) 基于 Si-H，一个电子施主，被报导。有基础的精力给了三建筑群的重叠错误( BSSE )修正的计算绑定是? 5.98 ，? 8.65 并且? 3.96 kJ 摩尔? 1 ( MP2/6-311++g ( 3df ， 3pd

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Inverse hydrogen bonds between SiH4 and hydrides of Na, Mg and Be

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