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Citation: WANG Juan, YANG Xiao-Di. Determination of Absolute Configuration of Chiral Compounds Based on Chiroptical Spectroscopic Methods: From Instrument Characterization to Computational Chemistry[J]. University Chemistry, ;2016, 31(11): 37-44. doi: 10.3866/PKU.DXHX201603022 shu

Determination of Absolute Configuration of Chiral Compounds Based on Chiroptical Spectroscopic Methods: From Instrument Characterization to Computational Chemistry

WANG Juan ^1, ,
YANG Xiao-Di ²

1.
Department of Chemistry, Fudan University, Shanghai 200433, P. R. China;
2.
Laboratory of Advanced Materials, Fudan University, Shanghai 200438, P. R. China

The determination of the absolute configuration (AC) of chiral compounds,especially the new chiral compounds,is one of the difficulties of the structure determination.The most widely used AC determination chiroptical spectroscopic methods include electronic and vibrational circular dichroism,optical rotatory dispersion,Raman optical activity etc.This mini review summarizes the main test principles,applications and corresponding theoretical calculation methods.With the developments of theoretical chemistry,the AC determination through instrumental characterization technique coupled with quantum chemical calculation,is envisaged to be the new trends of AC assignment.
- Absolute configuration,
- Theoretical and computational chemistry,
- Electronic circular dichroism,
- Vibrational circular dichroism,
- Optical rotatory dispersion
1. [1]
2. [2]
3. [3]
4. [4]
5. [5]
6. [6]
7. [7]
8. [8]
9. [9]
10. [10]
11. [11]
12. [12]
13. [13]
14. [14]
15. [15]
16. [16]
17. [17]
18. [18]
19. [19]
20. [20]
21. [21]
22. [22]
23. [23]
24. [24]
25. [25]
26. [26]
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