N'-芳基-N-烷氧羰基硫脲类化合物活性构象的理论研究  

A theoretical study of the active conformations of N'-aryl-N-alkoxycarbonylthiourea

作　　者：郭丽 张颖[2] 彭浩[2] 

机构地区：[1]湖北省环境监测中心站,武汉430072 [2]华中师范大学化学学院农药与化学生物学教育部重点实验室,武汉430079

出　　处：《华中师范大学学报（自然科学版）》2013年第1期47-52,共6页Journal of Central China Normal University：Natural Sciences

基　　金：国家自然科学基金项目(21202056);湖北省自然科学基金项目(2010CDB01202)

摘　　要：以N'-(4,6-二甲氧基嘧啶-2-基)-N-甲氧羰基硫脲和N'-3-吡啶基-N-乙氧羰基硫脲的晶体结构为模板分子,运用密度泛函理论(DFT)方法,对设计的N’-芳基-N-烷氧羰基硫脲类化合物可能构象进行了系统地研究.通过对分子内氢键的形成方式和分子总能量的比较分析,得到了优势构象,并根据分子的电荷分布、前线分子轨道等信息,进一步对其活性差异给予了的评价.The crystal structures of N＇-（4,6-dimethoxypyrimidin-2-yl）-N-methoxycarbonylthiourea and N＇-（3-pyridyl）-N-ethoxycarbonylthiourea were selected as initial structure templates.Then,a series of designed title compounds were systematically calculated by using the Density Functional Theory（DFT） method with B3LYP flavor.According to the intra-molecular hydrogen-bonds and corresponding energies,the dominant conformations for these title compounds were obtained.Furthermore,the activities of the title compounds have also been effectively estimated in term of the population of charges and the frontier orbital information.

关 键 词：酰基硫脲 分子内氢键 密度泛函理论 量子化学计算 

分 类 号：O626.2[理学—有机化学]