Chirality· 2013Q2
SpecDis: Quantifying the Comparison of Calculated and Experimental Electronic Circular Dichroism Spectra
- 1,431citations
- Q2SCImago
- 2013year
Short summary
SpecDis software quantifies the comparison between calculated and experimental electronic circular dichroism (ECD) spectra, enabling accurate determination of chiral molecule absolute configurations.
AI-generated from the title and abstract; the full text is not read.
Key points
- SpecDis software compares calculated and experimental ECD spectra to determine absolute configuration of chiral molecules.
- A similarity factor is introduced to quantify the degree of matching between spectral curves.
- The software incorporates excited-state calculations and a 'UV shift' correction factor.
- Common errors in ECD and UV spectral measurements are described with avoidance strategies.
AI-generated from the title and abstract; the full text is not read.
Abstract
This article outlines theory and practice of the comparison of calculated and experimental electronic circular dichroism (ECD) curves to determine the absolute configuration of chiral molecules. The focus is on the evaluation of excited-state calculations giving hints at the identification of the correct bandwidth and the application of the so-called "UV shift" as a correction factor. A similarity factor is introduced, which helps to quantify the degree of matching of curves. In addition, a few common errors are described that can be made during the measurements of ECD and UV spectra-and advice is given of how to avoid these mistakes. All equations mentioned in the article are implemented in our SpecDis software, which has been developed to rapidly compare calculated ECD and UV curves with experimental ones, and to produce graphics in publication quality.
The authors' abstract, as published at the source. Chirality, 2013 · DOI ↗
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Field: Spectroscopy
SpectroscopyChemistry