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Inverse hydrogen bond: Theoretical investigation on the nature of interaction and spectroscopic properties

机译：氢反键：相互作用性质和光谱性质的理论研究

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A computational investigation was carried out to characterize the inverse (hydride) hydrogen bond in model complexes. Properties such as molecular structures and energetics have been studied by supermolecular MP2 approach. We focus on vibrational spectra, NMR shielding, and spin-spin coupling constants-signals that reflect the electronic structures of the compounds. The bonding in these complexes has been analyzed for a first time by Symmetry-Adapted Perturbation Theory to provide the intricate insight into the nature of the interaction. The cyclic complexes, which have multiple interaction, are stable due to strong redistribution of electron density upon the complexation and differ from the linear ones by the induction energy as the most important term exceeding the electrostatic term. The linear complexes, which represent the inverse hydrogen bond, are characterized by much stronger induction than dispersion energy, contrary to the conventional hydrogen bonds, where these two terms happen to be of nearly equal magnitude. This result is the most noticeable difference between inverse and conventional hydrogen bonds.
机译：进行了计算研究，以表征模型配合物中的逆（氢化物）氢键。通过超分子MP2方法研究了分子结构和高能学等性质。我们专注于反映化合物电子结构的振动光谱，NMR屏蔽和自旋-自旋耦合常数信号。这些复合物中的键合已通过对称自适应扰动理论进行了首次分析，以提供对相互作用本质的复杂见解。具有多重相互作用的环状络合物由于在络合时电子密度的强再分布而稳定，并且与线性化合物的区别在于感应能量是最重要的术语，超过了静电项。代表逆氢键的线性络合物的特征在于，其感应力比分散能强得多，这与常规的氢键相反，在常规的氢键中，这两个项的大小几乎相等。该结果是反氢键与常规氢键之间最明显的区别。

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