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  • Title: Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra.
    Author: Pescitelli G, Bruhn T.
    Journal: Chirality; 2016 Jun; 28(6):466-74. PubMed ID: 27098594.
    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.
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