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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Intramolecular Dihydrogen Bonding in Main Group Elements. Connection with Dehydrogenation Reactions
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Intramolecular Dihydrogen Bonding in Main Group Elements. Connection with Dehydrogenation Reactions

机译：主族元素中的分子内二氢键。与脱氢反应的联系

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摘要

The existence of intramolecular dihydrogen bonding in the main group elements is investigated at the ab initio level of theory. The AH_n-XH_m complexes (with A = Li/B/Al and X = F/O/N/Cl/S/P) in general do not show intramolecular dihydrogen bond (DHB) in their equilibrium structures; however, it is observed in the transition state for the dehydrogenation reaction AH_n-XH_m -> AH_(n-1)-XH_(m-1) + H_2. The barriers to these reactions have been calculated and are found to be least for the complexes having DHB in the equilibrium structure or having eclipsed geometry favorable for DHB formation. The topological analysis of electron density distribution provides crucial information on the existence of DHB as well as on the extent of the dehydrogenation reaction. The above features indicate that the motivation for the formation of intramolecular DHB is likely to facilitate the dehydrogenation reaction from complexes similar to AH_n-XH_m.
机译：在理论上从头开始研究了主族元素中分子内氢键的存在。 AH_n-XH_m配合物（A = Li / B / Al，X = F / O / N / Cl / S / P）通常在平衡结构中不显示分子内二氢键（DHB）;然而，在过渡状态下观察到脱氢反应AH_n-XH_m→AH_（n-1）-XH_（m-1）+ H_2。已经计算出这些反应的势垒，并且发现其对于平衡结构中具有DHB或具有有利于DHB形成的偏光几何形状的配合物而言最少。电子密度分布的拓扑分析可提供有关DHB的存在以及脱氢反应程度的重要信息。上述特征表明形成分子内DHB的动机可能促进类似于AH_n-XH_m的复合物的脱氢反应。

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