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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Cation-anion hydrogen bonds: A new class of hydrogen bonds that extends their strength beyond the covalent limit. A theoretical characterization
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Cation-anion hydrogen bonds: A new class of hydrogen bonds that extends their strength beyond the covalent limit. A theoretical characterization

机译：阳离子-阴离子氢键：一类新的氢键，其强度超出了共价极限。理论表征

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摘要

The existence of O-H???O hydrogen bonds having a strength within the -80 to -210 kcal/mol range, that is, in the range of strength of covalent bonds and well beyond the so-called covalent limit (-50 kcal/mol), is reported on complexes where the O-H proton donor and O acceptor groups are located in ions of opposite sign. A complete analysis of short distance O-H???O hydrogen bonds between charged fragments was performed for cases where the OH and O groups are both located on charged molecules. It shows that these interactions (a) are nonsymmetrical for the O-H and H???O distances, (b) have a noncovalent H???O bond critical point, and (c) have a strong and energetically stable electrostatic component when the OH and O groups are located in oppositely charged molecules. These cation-anion O-H???O interactions are energetically stable, satisfy the usual topology for hydrogen bonds, HBs, and also have the same directionality found in other HBs. Therefore, they should be considered as a new class of HBs, the cation-anion hydrogen bonds.
机译：OH-O氢键的存在强度在-80至-210 kcal / mol的范围内，即在共价键的强度范围内，并且远远超出所谓的共价极限（-50 kcal / mol摩尔），报道了在OH质子供体和O受体基团位于相反符号的离子中的配合物。对于OH和O基团都位于带电分子上的情况，对带电片段之间的短距离O-H-O-O氢键进行了完整的分析。结果表明，这些相互作用（a）对于OH和H 2 O的距离是不对称的，（b）具有非共价的H 2 O键的临界点，（c）具有强且能量稳定的静电成分。 OH和O基团位于带相反电荷的分子中。这些阳离子-阴离子的O-H + O相互作用在能量上是稳定的，满足氢键HBs的通常拓扑，并且具有与其他HBs相同的方向性。因此，应将它们视为一类新的HBs，即阳离子-阴离子氢键。

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