论文部分内容阅读
利用分子轨道从头算理论和密度泛函理论结合不同理论基组对于N-H…O蓝移氢键进行了详细的研究.利用标准方法和均衡校正方法对二聚体进行了几何优化,振动频率和相互作用能的计算.拓扑学和自然键轨道理论对于蓝移氢键的本质进行分析.自然键轨道(NBO)分析表明,σ*(N-H)轨道上电子密度降低是电子密度重排效应的结果.分子内电子重排、轨道再杂化和电子受体内部结构重组共同作用结果导致了N-H的振动频率大幅蓝移现象的出现.
Using molecular orbital ab initio theory and density functional theory combined with different theoretical basis sets, the hydrogen bonding hydrogen bonds of NH ... O have been studied in detail.It has been optimized by means of standard method and equalization correction method, the vibration frequency and mutual The analysis of the energetic properties Topology and natural bond orbital theory are used to analyze the nature of the blue-shifted hydrogen bonds.The analysis of the natural bond orbital (NBO) shows that the reduction of electron density on the σ * (NH) orbitals is the result of electron density rearrangement. The combined effect of intramolecular electron rearrangement, orbital recombination and recombination of internal structures of electron acceptors has led to the appearance of a substantial blue shift in the vibration frequency of NH.