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,包括计算化学中软件、简化模型的使用及计算过程中相关方法的应用范围和前提条件.针对性地提出了在能量分析、旋光光谱(OR)、电子圆二色光谱(ECD)、振动圆二色光谱(VCD)和核磁共振碳谱(13C NMR)等计算中可能出现的陷阱以及规避方法,并考察了相关的计算实例.
Possible 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),and13C nuclear magnetic resonance(NMR)spectra.Some examples are given for readers to understand the details in the absolute configuration determination procedures.
作者
王煦鑫
朱华结
WANG Xuxin;ZHU Huajie(College of Medicines,Hebei University,Baoding 070000,China)
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2021年第6期1685-1693,共9页
Chemical Journal of Chinese Universities
基金
国家自然科学基金(批准号:21877025)
河北省科技厅医药联合基金重点项目(批准号:H2020201029)资助。
关键词
计算软件
简化模型
绝对构型鉴定
手性化合物
Computational software
Simplified model
Absolute configuration determination
Chiral compound
