高等学校化学学报

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手性化合物立体结构鉴定中的若干关键共性科学问题探讨

朱华结   

  1. 河北大学
  • 收稿日期:2020-09-30 修回日期:2020-11-07 出版日期:2020-11-19 发布日期:2020-11-19
  • 通讯作者: 朱华结

Discussion of the key and common academic questions in absolute configuration determination of chiral compounds

  • Received:2020-09-30 Revised:2020-11-07 Online:2020-11-19 Published:2020-11-19

摘要: 对于手性化合物立体化学理论与实验相结合的研究中容易出现的相关共性科学问题进行了讨论,其中包括(1)计算化学中软件的使用问题。(2)计算中简化模型的使用问题。(3)计算过程中,相关方法的应用范围和前提条件。针对性的提出了在能量分析,旋光(OR),电子圆二色谱(ECD),振动圆二色谱(VCD),碳谱(13C NMR)等的计算中可能出现的陷阱以及如何避免掉入陷阱的方法,包括对相关具体计算实例的考察等。

Abstract: Some calculation traps, which frequently appeared in absolute configuration determinations, are discussed here. These include (1) how to avoid falling into the traps during using various software in calculation procedure, (2) how to use simplified models to representative original chiral molecules, and (3) to find limitation of some software and the premise of their application. Some suggestions are provided for the researchers who are not very familiar with the calculation procedures to avoid falling into the traps during the calculations of optical rotation (OR), electronic circular dichroism (ECD), vibrational circular dichroism (VCD), and 13CNMR spectra. Some examples are given for readers to understand the details in the absolute configuration determination procedures.