Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra.
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.
Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Pisa, Italy.
Gennaro
http://orcid.org/0000-0002-0869-5076
G
Pescitelli
Institut für Organische Chemie, Universität Würzburg Am Hubland, Würzburg, Germany.
Torsten
T
Bruhn
D000880:Anthraquinones / Q000737:chemistry; D002942:Circular Dichroism / Q000379:methods*; D019295:Computational Biology / Q000379:methods*; D008958:Models, Molecular; D011166:Porphyrins / Q000737:chemistry; D012997:Solvents / Q000737:chemistry; D013237:Stereoisomerism
D000880:Anthraquinones; D011166:Porphyrins; D012997:Solvents
chiroptical spectroscopy; density functional theory; electronic circular dichroism; natural products; structure elucidation