Absolute Configuration Determination by Quantum Mechanical Calculation of Chiroptical Spectra: Basics and Applications to Fungal Metabolites (E-pub Ahead of Print)
The application of quantum mechanical simulation of chiroptical properties, i.e. electronic circular dichroism (ECD), optical rotation (OR), and vibrational circular dichroism (VCD), to the assignment of the absolute configuration of chiral naturally occurring metabolites of fungal origin, is reviewed. The fundamentals of such chiroptical spectroscopies as well as the specific experimental and computational issues allied to the application of their ab initio calculation is reported. Some examples, related to the use of the ECD, VCD, and OR techniques and highlighting the practical application of the methods, are also described.
Keywords: Structure elucidation, natural products, conformational analysis, electronic circular dichroism, vibrational circular dichroism, optical rotation, density functional theory
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