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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dihydrogen Bonding in Main Group Elements: A Case Study of Complexes of LiH, BH_3, and AlH_3 with Third-Row Hydrides
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Dihydrogen Bonding in Main Group Elements: A Case Study of Complexes of LiH, BH_3, and AlH_3 with Third-Row Hydrides

机译：主族元素中的氢键：以LiH，BH_3和AlH_3与第三排氢化物的配合物为例

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摘要

A systematic investigation of the occurrence of dihydrogen bonds in the main group elements is taken up. The complexes of LiH, BH_3, and AlH_3 with the third-row hydrides, viz. HCl, H_2S, and PH_3, as well as their dimers are studied at the ab initio MP2 level of theory and compared with the corresponding second-row hydrides. The dihydrogen bonds in the third-row dimers are weaker than those in the second-row ones, with the H...H distance being greater than 2.4 A in some complexes and dimers. The existence of a bond between such neighboring hydrogens is established on the basis of topographical analysis of electron density. The energy of dihydrogen bonds in the dimers of third-row complexes is similar to the conventiaonal weak H-bonds. The decomposition analysis of interaction energy of dimers shows predominance of an electrostatic component followed by polarization and charge transfer. The present study also suggests reinvestigation of the structure of phosphine-borane (BH_3PH_3) using the IR and NMR techniques.
机译：对主要族元素中二氢键的发生进行了系统的研究。 LiH，BH_3和AlH_3与第三行氢化物的配合物，即。在理论上从头开始计算HCl，H_2S和PH_3及其二聚体，并将其与相应的第二行氢化物进行比较。第三行二聚体中的二氢键弱于第二行二聚体，在某些配合物和二聚体中，H ... H距离大于2.4A。在电子密度的形貌分析的基础上，确定了这些相邻氢之间的键的存在。第三行络合物二聚体中的二氢键能量类似于保守的弱氢键。二聚体相互作用能的分解分析表明，静电成分占主导地位，其次是极化和电荷转移。本研究还建议使用IR和NMR技术对膦-硼烷（BH_3PH_3）的结构进行重新研究。

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