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

Bruhn, Torsten ; Schaumlöffel, Anu ; Hemberger, Yasmin ; Bringmann, Gerhard

Chirality (New York, N.Y.), 2013-04, Vol.25 (4), p.243-249 [Periódico revisado por pares]

United States: Blackwell Publishing Ltd

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  • Título:
    SpecDis: Quantifying the Comparison of Calculated and Experimental Electronic Circular Dichroism Spectra
  • Autor: Bruhn, Torsten ; Schaumlöffel, Anu ; Hemberger, Yasmin ; Bringmann, Gerhard
  • Assuntos: ab initio and DFT calculations ; Chirality ; Circularity ; comparison of CD curves ; determination of absolute configurations ; Dichroism ; ECD Cotton effect ; Electronics ; Errors ; Mathematical analysis ; Similarity ; SpecDis ; Spectra ; UV-Vis
  • É parte de: Chirality (New York, N.Y.), 2013-04, Vol.25 (4), p.243-249
  • Notas: Deutsche Forschungsgemeinschaft (DFG; SFB 630 "Recognition, Preparation, and Functional Analysis of Agents against Infectious Diseases"); - No. Br 699/12, Br 699/13-5.
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    ArticleID:CHIR22138
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    content type line 23
  • Descrição: 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. Chirality 25:243–249, 2013. © 2013 Wiley Periodicals, Inc.
  • Editor: United States: Blackwell Publishing Ltd
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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