Comparison of Experimental and Calculated Chiroptical Spectra for Chiral Molecular Structure Determination. Issue 9 (19th March 2014)

• Record Type: Journal Article
• Authors: Polavarapu, Prasad L.; Covington, Cody L.
• Is Part Of: Chirality. Volume 26:Issue 9(2014:Sep.)
• Page Start: 179
• Page End: 192
• Publication Date: 2014-03-19
• Subjects: Chirality -- Periodicals; Pharmaceutical chemistry -- Periodicals; 541.22
• DOI: 10.1002/chir.22316
• Languages: English
• ISSNs: 0899-0042

Abstract

<abstract abstract-type="main"> <title>ABSTRACT</title> <p>For three different chiroptical spectroscopic methods, namely, vibrational circular dichroism (VCD), electronic circular dichroism (ECD), and Raman optical activity (ROA), the measures of similarity of the experimental spectra to the corresponding spectra predicted using quantum chemical theories are summarized. In determining the absolute configuration and/or predominant conformations of chiral molecules, these similarity measures provide numerical estimates of agreement between experimental observations and theoretical predictions. Selected applications illustrating the similarity measures for absorption, circular dichroism, and corresponding dissymmetry factor (DF) spectra, in the case of VCD and ECD, and for Raman, ROA, and circular intensity differential (CID) spectra in the case of ROA, are presented. The analysis of similarity in DF or CID spectra is considered to be much more discerning and accurate than that in absorption (or Raman) and circular dichroism (or ROA) spectra, undertaken individually. <italic>Chirality 26:179–192, 2014</italic>. © 2014 Wiley Periodicals, Inc.</p> </abstract>