摘要
利用Gaussview程序模拟构造香兰素Schiff碱及其3种异构体的分子结构,并利用量化计算软件Gaussian03密度泛涵方法在(B3LYP/6-31G)基组水平上,优化4种Schiff碱的分子结构及计算频率。根据前线轨道理论及原子净电荷等相关量化参数,估计化合物及其异构体分子的稳定性、活性部位、不同原子金属配位能力及亲核反应的作用点等分子特性。
Vanillin Schiff-base compound and its isomer＇s molecule＇s structures were constructed by Gaussview. The four structures of Schiff-base were optimized and frequency calculated with Density Functional Methods （B3LYP） at 6-31G bases set by quantum chemis- try calculation software of Gaussian O3. The molecular properties such as stability, active sites of these structures, the ability of matching with metal for different atoms, the function point of nucleophilic reaction etc. had been deduced with the frontier molecular orbital theory and quantum chemical parameters such as the atomic net charge and so on.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2008年第2期205-208,共4页
Computers and Applied Chemistry
基金
武汉市科技局晨光计划项目(20055003059-28)
