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

2016/04/20 by Gennaro Pescitelli, Torsten Bruhn · 1 citation
Biochemistry, Genetics and Molecular Biology · Chemistry · Physics and Astronomy · #Molecular spectroscopy and chirality #Protein Structure and Dynamics #Spectroscopy and Quantum Chemical Studies

paper · doi:10.1002/chir.22600

openalex publication_date 2016/04/20 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/31

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.

Citations

• Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
• SpecDis: Quantifying the Comparison of Calculated and Experimental Electronic Circular Dichroism Spectra

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