Abstract
Determination of the absolute configuration (AC) is often a challenging aspect in the structure elucidation of natural products. When chiral compounds possess appropriate chromophore(s), electronic circular dichroism (ECD) may provide a powerful approach to the determination of their absolute configuration. Recently, ECD calculations by time-dependent density functional theory (TDDFT) have come to be used more commonly. In the present review, we give several examples of recent studies using TDDFT-calculated ECD spectra for the AC determination of natural products.
Highlights
Determination of the absolute configuration (AC) is often a challenging aspect in the structure elucidation of natural products
Its use was quite limited until the major advancement in electronic circular dichroism (ECD) calculations of time-dependent density functional theory (TDDFT) was introduced, which resulted in a good compromise between computational costs and accuracy [2,3,4,5,6,7,8,9,10]
We briefly explain the method of TDDFT calculation of ECD spectra and give several examples of its successful application to the determination of the AC of natural products, including our own previous works
Summary
Determination of the absolute configuration (AC) is often a challenging aspect in the structure elucidation of natural products. When chiral compounds possess appropriate chromophore(s), electronic circular dichroism (ECD) may provide a powerful approach to the determination of their absolute configuration. We give several examples of recent studies using TDDFT-calculated ECD spectra for the AC determination of natural products. When chiral compounds possess appropriate chromophore(s), electronic circular dichroism (ECD) may provide a powerful approach to the determination of their AC. We briefly explain the method of TDDFT calculation of ECD spectra and give several examples of its successful application to the determination of the AC of natural products, including our own previous works. There are hundreds of publications using TDDFT-calculated ECD spectra for the AC assignment of a broad range of compounds, and examples were selected from recently published studies, especially those from 2012
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