计算化学在手性化合物结构分析中的应用

对有机化学研究中的手性化合物, 尤其是天然产物分子的立体构型的鉴定, 日益受到研究人员的重视. 然而, 在化合物不能结晶或其它条件影响到不能用实验来直接解析其立体构型的情况下, 计算化学是一个比较有效的手段. 目前可供利用的计算方法有旋光计算, 如利用量子力学方法或矩阵模型及¹³C NMR计算等. 本文对这些不同的计算方法进行介绍.

Application of Computational Chemistry in Identification for Chiral Compounds

Study on chiral compounds,especially in natural chemistry,becomes more and more important.One of the major problems that are met in the study is configuration identification.When no crystalline is obtained,or in other case,such as that too much complex correlations in 2D NMR are recorded,computational methods provide a useful tool in the study.Currently,the widely used methods include calculation of optical rotations,or determinant of matrix.By comparing these data with the experimental results,the absolute...