4-(二甲胺基)苯甲醛缩-2,4-二硝基苯腙分子特性的预测研究  

Forecast Research on Molecular Properties of 4-(Dimethyl Amino) Benzaldehyde-2,4-Dinitro Phenyl Hydrazone

作　　者：贾永金[1] 王瑾玲[1] 

机构地区：[1]天津师范大学化学与生命学院

出　　处：《天津师范大学学报（自然科学版）》2004年第3期1-4,共4页Journal of Tianjin Normal University：Natural Science Edition

基　　金：天津市自然科学基金资助项目(003601711)

摘　　要：利用Gaussian98程序,采用密度泛涵方法(B3LYP/6-31G)对4-(二甲胺基)苯甲醛缩-2,4-二硝基苯腙化合物的晶体结构进行了量化计算,利用相关参数推测了它的分子特性,结果表明,该化合物的分子结构为一大平面结构,难与金属形成配合物.A quantum chemistry calculation for the crystal structure of 4-(dimethyl amino) benzaldehyde-2,4-dinitro phenyl hydrazone was performed by using Gaussian98 with B3LYP/6-31G basis sets. The molecular properties had been deduced based on the quantum chemistry parameters. The results showed that the compound was of a big planar structure and hardly coordinated with metals.

关 键 词：苯腙 分子特性 量子化学计算 

分 类 号：O644.15[理学—物理化学] S482.4[理学—化学]