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Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra
Open accessAbstract
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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Metadata
- Authors
- Pescitelli, G., & Bruhn, T.
- Venue
- Chirality
- Publisher
- Wiley
- Published
- 2016-04-20
- Volume
- 28
- Issue
- 6
- Pages
- 466-474
- ISSN
- 0899-0042 (ISSN-L)
- 1520-636X
- OpenAlex
- W2416228595
- Cited by
- 600
- References
- 55
- FWCI
- 22.29
- Type
- journal article
- Language
- en
- Open access
- green
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