邻菲罗林桥联多胺的密度泛函研究  

DFT studies on phenanthroline-bridging polyamine

作　　者：王小芳[1] 王新智[1] 汪静[1] 文振翼[1] 

机构地区：[1]西北大学化学系,陕西西安710069

出　　处：《计算机与应用化学》2007年第3期363-366,共4页Computers and Applied Chemistry

基　　金：西北大学科学研究基金(03NW20)

摘　　要：运用密度泛函理论(DFT)在B3LYP/6-31G水平上,对4个邻菲罗林桥联多胺进行几何构型的全优化。计算得到原子净电荷分布、Mulliken成键布居和分子前沿轨道能量。分析所得数据得到活性原子及其相应的能级顺序。计算发现随着直链脂肪胺N原子电子数的增加,N原子与C原子生成的键级不断减少。本文预测了4个邻菲罗林桥联多胺的稳定性,为研究标题化合物的生物活性,配位化合物的合成提供理论指导。Theoretical studies on a series of phenanthroline-bridging polyamine were carried out using the Density Functional Theory （DFT） at B3LYP/6-31G level to obtain optimized equilibrium structure. The atomic net charges, Mulliken＇s overlap population and molecule frontier orbital energy were researched by the numbers. Furthermore, theirs active atoms, correspond of the energy order and reliability were gotten by analyzing these data. It was found that with growth of electronic number of N atom the chain linked to the phenanthroline, the bond key between atom N and C was smaller These researches can serve as a theoretical guide to study the synthesis and biological activity of the complex.

关 键 词：邻菲罗林桥联多胺 密度泛函理论 原子净电荷 Mulliken成键布居 分子前沿轨道能量 

分 类 号：O641[理学—物理化学]