7-羟基喹啉-(H_2O)_n(n=1,2)复合物氢键相互作用的密度泛函理论研究  

Density functional theory study on hydrogen bonding interaction of 7-HQ-(H_2O)_n(n=1,2)

作　　者：胡启山[1] 何云清[1] 

机构地区：[1]四川文理学院化学系,四川达州635000

出　　处：《化学研究与应用》2007年第7期826-830,共5页Chemical Research and Application

基　　金：四川省教育厅自然科学青年基金项目(2006B088)资助

摘　　要：The 7-hydroxyquinoline-water complexes,7-HQ-(H2O)n(n=1,2),have been studied by the density functional theory at the B3LYP/6-311G level,with counterpoise correction.The optimized geometric parameters and interaction energies for various complexes were estimated.The most stable hydrogen bond complex of 7-HQ-(H2O)1 involved a six-membered ring made up of two hydrogen bond O-H.O and C-H.O.The most stable hydrogen bond complex of 7-HQ-(H2O)2 had two six-membered rings made up of four hydrogen bonds and another four-membered ring.Hydrogen bond interaction energies were found to be 26.32 and 65.07kJ/mol for the most stable 7-HQ-(H2O)1 and 7-HQ-(H2O)2 respectively,indicating that relatively strong hydrogen bonds may be formed in both systems.The 7-hydroxyquinoline-water complexes, 7-HQ-（H2O）n（n=1,2） , have been studied by the density functional theory at the B3LYP/6-311G^＊ level, with counterpoise correction. The optimized geometric parameters and interaction energies for various complexes were estimated. The most stable hydrogen bond complex of 7-HQ-（H2O）1 involved a six-membered ring made up of two hydrogen bond O-H… O and C-H… O. The most stable hydrogen bond complex of 7-HQ-（H2O）2 had two six-membered rings made up of four hydrogen bonds and another four-membered ring. Hydrogen bond interaction energies were found to be 26.32 and 65.07k J/mol for the most stable 7-HQ-（ H2O）1 and 7-HQ-（H2O） 2 respectively, indicating that relatively strong hydrogen bonds may be formed in both systems.

关 键 词：密度泛函理论 7-羟基喹啉 氢键 基组重叠误差 

分 类 号：O641.121[理学—物理化学]