Premium
Comparison of Experimental and Calculated Chiroptical Spectra for Chiral Molecular Structure Determination
Author(s) -
Polavarapu Prasad L.,
Covington Cody L.
Publication year - 2014
Publication title -
chirality
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.43
H-Index - 77
eISSN - 1520-636X
pISSN - 0899-0042
DOI - 10.1002/chir.22316
Subject(s) - raman optical activity , vibrational circular dichroism , chemistry , circular dichroism , raman spectroscopy , spectral line , chirality (physics) , similarity (geometry) , absorption spectroscopy , absorption (acoustics) , analytical chemistry (journal) , molecule , molecular physics , crystallography , optics , physics , chiral symmetry , organic chemistry , quantum mechanics , nambu–jona lasinio model , quark , artificial intelligence , computer science , image (mathematics)
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. Chirality 26:539–552, 2014 . © 2014 Wiley Periodicals, Inc.