摘要
对碱(土)金属离子(Li+,Na+,K+,Be2+,Mg2+和Ca2+)与2-(2-羟苯基)苯并咪唑(HBI)所形成阳离子-π复合物进行密度泛函B3LYP/6-311++G(d,p)水平的理论研究.结果显示其有强阳离子-π作用.并分析了复合物分子内氢键临界点的性质,相对能量和核磁计算结果显示碱(土)金属离子和溶剂化作用能增加或降低HBI分子内质子转移过程的能垒,可反转优势构型.
The geometrical models of 2-（2-Hydroxyphenyl）benzoimidazole with alkali（or alkaline earth） metal ions were fully optimized by using B3LYP density functional theory at the 6 -311 ＋＋G（d,p）level. Results indicate that the cation-πinteraction between metal ions and HBI compounds are strong,some of these even reach a chemical bond strength.The energy barrier of the intramolecular proton transfer increased or decreased by Cation-πinteraction and injection solvent effects and these show in the relative energies display.
出处
《湖南科技大学学报（自然科学版）》
CAS
北大核心
2014年第2期89-93,共5页
Journal of Hunan University of Science And Technology：Natural Science Edition
基金
国家自然科学基金资助项目(21172066)
湖南省自然科学基金资助项目(11JJ2007)
湖南省高校科技创新团队支持计划资助项目([2012]318-17)
