Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra. Issue 6 (20th April 2016)

• Record Type: Journal Article
• Authors: Pescitelli, Gennaro; Bruhn, Torsten
• Is Part Of: Chirality. Volume 28:Issue 6(2016)
• Page Start: 466
• Page End: 474
• Publication Date: 2016-04-20
• Subjects: electronic circular dichroism -- natural products -- density functional theory -- chiroptical spectroscopy -- structure elucidation; Chirality -- Periodicals; Pharmaceutical chemistry -- Periodicals; 541.22
• DOI: 10.1002/chir.22600
• Languages: English
• ISSNs: 0899-0042

Abstract

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. Abstract :