二氨基硫脲双席夫碱S-顺反构象的密度泛函理论研究  

THEORETICAL STUDY ON RELATIVE CONFORMATION STABILITIES OF SOME SCHIFF BASES DERIVERTIVED FROM THIOCARBONOHYDRAZIDE

作　　者：方小牛[1] 周光培[1] 李文波[1] 

机构地区：[1]井冈山大学化学化工学院,江西吉安343009

出　　处：《井冈山大学学报（自然科学版）》2010年第4期26-31,共6页Journal of Jinggangshan University (Natural Science)

基　　金：江西省自然科学基金项目(2009GZH0063);江西省教育厅科技计划项目(GJJ09330)

摘　　要：用密度泛函理论(DFT)的B3LYP方法对选定的31种取代苯甲醛双缩二氨基硫脲席夫碱的空间结构进行了优化和能量计算,并讨论了不同构象的相对稳定性及其影响因素。结果表明:大部分情况下,该类化合物三种S-构象异构体的相对稳定性次序为:S-顺反>S-反反>S-顺顺,主要优势构象为S-顺反式。溶剂和溶剂化效应对其相对稳定性产生一定的影响,但并不改变其相对稳定性排序,溶液极性越强,构象稳定性越大。不同的取代基对同种构象的稳定性影响不同,但呈现出明显的规律性。The optimizational geometries and stabilities of thirty-one Schiff bases were carried out the method of B3LYP.The result shows that the stability order of most Schiff bases is S-cis/trans 〉S-trans/trans 〉S-cis/cis, and the main conformation is S-cis/trans mostly.The geometries and stabilities are affected by solvation, but the stability order is not changed.The more the polarity of the solvent, and the more stable of the structure are.Different substituents affect the stability of the same conformation, and show obvious regularity.

关 键 词：密度泛函理论计算 席夫碱 二氨基硫脲 构象分析 

分 类 号：O641.6[理学—物理化学]