H_2CX,(CH_2)_2 X(X=O,S)与氟分子间卤键复合物结构和性质的研究

The study of structures and properties of halogen-bonded complexes between H_2CX,(CH_2)_2X(X=O,S) and fluorine molecule

为进一步了解卤键的作用本质,在MP2(full)/6-311++G(d,p)水平上,采用Gaussian 03量子化学软件包、AIM2000程序和电子密度拓扑分析程序GTA 2000,从理论上研究H_2CX…F_2,(CH_2)_2X…F_2(X=O,S)分子间卤键复合物的结构和性质,计算和分析复合物的几何构型、分子间相互作用能、化学键的电子密度拓扑性质等。研究表明,H_2CX,(CH_2)_2X(X=O,S)与F_2间存在键鞍点,卤键的形成方向正好是O原子(或S原子)的电子密度浓集区伸展的方向;分子间卤键的形成伴随着F-F键键长的增加、振动频率的红移及电子密度拓扑性质的改变,复合物中的卤键介于共价键与离子键之间,偏于静电作用成分为主;而且H_2CS,(CH_2)_2S与F_2间作用强于H_2CO,(CH_2)_2O与F_2间的作用。

Theoretical studies of the structures and properties of halogen-bonded complexes H_2CX…F_2,(CH_2)_2X…F_2(X=O,S) were carried out at the MP2(full)/6-311++G(d,p) level using the Gaussian-03 quantum chemistry software package,AIM program and GTA 2000 program of topological analysis of electron density.Geometries,vibrational frequencies and interaction energies of the halogen-bonded complexes were calculated and analysed.The topological properties of chemical bonds were investigated by the topological analysis ...