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运用量子化学微扰理论MP2方法和密度泛函B3LYP方法,采用6-311++G(d,p)基组,对N_2O分子与HX(X=F,Cl,Br)分子形成的氢键复合物进行构型优化和能量计算。利用电子密度拓扑分析方法对氢键复合物的拓扑性质进行了分析,探讨了分子间氢键作用的本质。研究结果表明,N_2O分子与HX(X=F,Cl,Br)分子间可形成O…H-X和N…H-X 2类氢键;形成氢键后,作为电子受体的HX(X=F,Cl,Br)分子中的H-X键键长增加振动频率减小;氢键作用能按照NNO…HF、NNO…HCl、NNO…HBr和ONN…HF、ONN…HCl、ONN…HBr的顺序递减;氢键形成过程中存在从电子给体到电子受体的电荷转移。复合物体系中的氢键作用介于共价键和离子键之间,并且以静电作用为主。
The hydrogen bond complex formed between N 2 O and HX (X = F, Cl, Br) molecules was synthesized by the 6-311 ++ G (d, p) basis set using the quantum chemical perturbation theory MP2 method and the density functional theory B3LYP method. Material configuration optimization and energy calculation. The topological properties of hydrogen bonding complexes were analyzed by electron density topological analysis, and the nature of intermolecular hydrogen bonding was discussed. The results show that the hydrogen bonds of O ... HX and N ... HX are formed between N 2 O molecules and HX (X = F, Cl, Br) molecules and HX (X = F, Cl , Br), the vibrational frequency decreases with the increase of HX bond length; the hydrogen bond can decrease in the order of NNO ... HF, NNO ... HCl, NNO ... HBr and ONN ... HF, ONN ... HCl, ONN ... HBr; There is a charge transfer from the electron donor to the electron acceptor during formation. The hydrogen bond in the complex system is between the covalent bond and the ionic bond, and mainly takes the electrostatic effect.