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用量子化学从头算方法对H2O和H2S与卤素分子(X—Y)形成的卤键O/S…X—Y进行了理论研究.计算结果表明,卤键的形成导致X—Y键长增大与伸缩振动频率红移;电子密度拓扑(AIM)分析表明,复合物中的卤键为闭壳层相互作用;自然键轨道(NBO)分析表明,卤键O/S…X—Y形成时,强的分子间超共轭n(O/S)→σ*(X—Y)引起的电荷转移是X—Y键伸缩振动频率红移的重要原因.
A theoretical study of the halogen bond O / S ... X-Y formed by H 2 O and H 2 S and the halogen molecule (X-Y) has been carried out by using ab initio calculations. The calculation results show that the formation of halogen bonds leads to an increase of the X-Y bond length And redshift of stretching vibration frequency. The electron density topological (AIM) analysis shows that the halogen bond in the complex is a closed shell interaction. The analysis of NBO shows that when the halogen bond O / S ... X-Y is formed, Strong charge transfer between molecules due to the superconjugated n (O / S) → σ * (X-Y) is an important reason for the redshift of the X-Y stretching vibration frequency.