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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。
The molecular structure of vanillin Schiff base and its three isomers was simulated by Gaussview program, and the four Schiff bases were optimized on the (B3LYP / 6-31G) basis set using the Gaussian03 density functional analysis software Molecular structure and frequency of calculation. Based on the frontier orbital theory and the related net parameters such as the net charge, the molecular properties of the compounds and their isomers, such as the stability of the active sites, coordination energies of different atoms, and the nucleophilic reaction sites were estimated.