Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra
Year: 2016
Type: article
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.
Source: Chirality
DOI: 10.1002/chir.22600
Authors: Gennaro Pescitelli, Torsten Bruhn
Institutions: University of Pisa, University of Würzburg
Language: English
Subfield: Spectroscopy
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2416228595