Literature DB >> 27098594

Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra.

Gennaro Pescitelli1, Torsten Bruhn2.   

Abstract

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.
© 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Keywords:  chiroptical spectroscopy; density functional theory; electronic circular dichroism; natural products; structure elucidation

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Year:  2016        PMID： 27098594     DOI： 10.1002/chir.22600

Source DB:  PubMed          Journal:  Chirality        ISSN： 0899-0042            Impact factor:   2.437


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