旋光色散
旋光
绝对构型
振动圆二色性
圆二色性
化学
分子
拉曼光学活性
光谱学
手性(物理)
计算化学
拉曼光谱
立体化学
有机化学
物理
手征对称性
光学
Nambu–Jona Lasinio模型
量子力学
夸克
作者
Fernando Martins dos Santos,João M. Batista
标识
DOI:10.1002/9781119802280.ch14
摘要
The determination of absolute configuration (AC) has been a long-standing problem in several small molecule-based research areas, such as natural product chemistry, organic synthesis, and drug discovery. There are several methods capable of determining the AC of chiral molecules, such as the X-ray crystallography, NMR methods, and stereoselective organic synthesis. However, each of these techniques needs some specific requirements that may limit their application. As an alternative, chiroptical spectroscopic methods, such as optical rotation (OR), optical rotatory dispersion (ORD), electronic circular dichroism (ECD), vibrational circular dichroism (VCD), and vibrational Raman optical activity (VROA), have emerged as powerful tools for the determination of the AC of chiral molecules. They are non-destructive spectroscopic methods that investigate different aspects of optical activity. Therefore, in this chapter, we intent to provide the reader with an overview of the main chiroptical methods available for stereochemical assignments of organic compounds as well as the best practices for their application in different classes of molecules. It will cover the current state-of-the-art of chiroptical spectroscopy in combination with quantum chemistry calculations for determining both the AC and conformations of chiral molecules. Finally, recent selected examples of the application of chiroptical methods, either alone or in combination, for the analysis of pharmaceuticals, as well as synthetic and natural product compounds are provided.
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