Journal
CHIRALITY
Volume 28, Issue 6, Pages 466-474Publisher
WILEY
DOI: 10.1002/chir.22600
Keywords
electronic circular dichroism; natural products; density functional theory; chiroptical spectroscopy; structure elucidation
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Quantum-mechanical calculations of chiroptical properties have rapidly become the most popular method for assigning absolute configurations (AC) of organic compounds, including natural products. Black-box time-dependent Density Functional Theory (TDDFT) calculations of electronic circular dichroism (ECD) spectra are nowadays readily accessible to nonexperts. However, an uncritical attitude may easily deliver a wrong answer. We present to the Chirality Forum a discussion on what can be called good computational practice in running TDDFT ECD calculations, highlighting the most crucial points with several examples from the recent literature. Chirality 28:466-474, 2016. (c) 2016 Wiley Periodicals, Inc.
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