呋喃与双卤分子间卤键的电子密度拓扑研究  

Topological Studies of Electron Density on the Halogen-bond between Furan and Dihalogen Molecules

作　　者：赵影[1,2] 曾艳丽[1] 默丽欣[1] 孟令鹏[1] 郑世钧[1] 

机构地区：[1]河北师范大学化学与材料科学学院计算量子化学研究所 [2]河北农业大学理学院保定071001

出　　处：《化学学报》2007年第15期1469-1475,共7页Acta Chimica Sinica

基　　金：国家自然科学基金(No.20573032);河北省自然科学基金(No.B2006000137)资助项目.

摘　　要：用DFT和MP2(full)方法研究了呋喃-XY(XY=ClF,BrF,BrCl)体系分子间的相互作用,讨论了两种卤键类型Y—X…O和Y—X…π的作用.研究表明:Y—X…π的相互作用比Y—X…O的作用强,计算得到的分子间相互作用能按照呋喃-BrF>呋喃-ClF>呋喃-BrCl的顺序依次降低.形成卤键后,两种类型卤键复合物中的电子受体X—Y键伸长,其振动频率发生红移.利用电子密度拓扑方法对卤键的电子密度拓扑性质进行了分析.Theoretical studies on the halogen-bond in complexes of furan and dihalogen molecules （ClF, BrF and BrCl） have been carried out at the level of D1717 and MP2（full）. The calculated results indicate that the interaction in Y-X……π is stronger than that in Y-X……O. The strengths of halogen-bond decrease in the order of furan-BrF〉furan-ClF〉furan-BrCl. For the two types of halogen-bonded complexes, the formation of halogen bond results in an elongation of X-Y bond, which is accompanied by a red-shift of stretching frequency of the X-Y bond. In addition, the topological properties of the halogen bond have been investigated by the topological analysis of electron density.

关 键 词：呋喃 双卤分子 卤键 电子密度拓扑分析 

分 类 号：O641.1[理学—物理化学]