手性二氢呋喃衍生物C_(21)H_(21)NO_3的结构和性能的理论研究  

Theoretical Study on the Geometry and Properties of Chiral Dihydrofuran Derivant C_(21)H_(21)NO_3

作　　者：李杏利[1] 胡远东[2] 马思渝[1] 李宗和[1] 李春红[1] 郭建权[1] 金林培[1] 

机构地区：[1]北京师范大学化学系北京,100875 [2]中国军事医学科学院北京,100850

出　　处：《Chinese Journal of Chemical Physics》1999年第6期689-696,共8页化学物理学报（英文）

基　　金：国家自然科学基金

摘　　要：用分子动力学模拟退火找出手性环丙烷螺环化合物（Ｃ２１Ｈ２１ＮＯ３）的最低能量构型后，用半经验量子化学方法ＡＭ１、ＰＭ３优化了该化合物的构型，优化计算所得的结构参数与Ｘ射线晶体测定结果基本一致，并对其进行了振动分析，指认了该化合物各类型振动的红外特征吸收峰．在此基础上用同样方法即分子动力学、ＡＭＩ、ＰＭ３预测了合成手性环丙烷螺环化合物时伴随产生的手性二氢呋喃衍生物（Ｃ２１Ｈ２１ＮＯ３）的结构参数．用此结构参数对其进行了振动分析，获得了与该化合物各类型振动的红外特征吸收峰较一致的结果．Molecular dynadries imitation leer approach has ho first used to optimize the geometry of cyclopropane spiro-compound (C21H21NO3) in the lowest energy, and then chempincal quantum chemical method AM 1 and PM3 were used to optimize its geometry the optgoometry parameters consistal with the resultS of X--ray CryStal detendnation. Its vibrationalanalysis was also done and the characteristic absorption peaks of its infrared spwere adributal to Certain bonds in the compound. Furthennore used the same methods wereused to prediCt the geometry parameters of chiral dihydrofuran derivant C21H21NO3, which is theby - product in synthesinng chadal Cyclopropane spiro - compound. With the optimized parameters, itsvibrational analysis was done. The calculable infraal spectrum is consistent with its expertmental infrared spoectrum.

关 键 词：二氢呋喃衍生物 分子结构 振动光谱 AM1 PM3 

分 类 号：O626.11[理学—有机化学] O561.3[理学—化学]