Application of Computational Chemistry in Identification for Chiral Compounds

作者：Ren Jie; Zhu Hua Jie^*

来源：Chemical Journal of Chinese Universities, 2009, 30(10): 1907-1918.

• Chiral compounds
• Optical rotation calculation
• (13)C NMR calculation
• Matrix
• Configuration determination

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 configuration can be assigned. (13)C NMR computation is an important method. This review will give introduction about uses of these methods in the configuration determination for compounds with different stereogenic centers.

• 出版日期2009-10-10
• 单位中国科学院昆明植物研究所