SpecDis: Quantifying the Comparison of Calculated and Experimental Electronic Circular Dichroism Spectra

  • Torsten Bruhn
    Institute of Organic Chemistry University of Würzburg Würzburg Germany
  • Anu Schaumlöffel
    Institute of Organic Chemistry University of Würzburg Würzburg Germany
  • Yasmin Hemberger
    Institute of Organic Chemistry University of Würzburg Würzburg Germany
  • Gerhard Bringmann
    Institute of Organic Chemistry University of Würzburg Würzburg Germany

説明

<jats:title>ABSTRACT</jats:title><jats:p>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. Chirality 25:243–249, 2013. © 2013 Wiley Periodicals, Inc.</jats:p>

収録刊行物

  • Chirality

    Chirality 25 (4), 243-249, 2013-03-26

    Wiley

被引用文献 (36)*注記

もっと見る

問題の指摘

ページトップへ