Title
Statistical validation of absolute configuration assignment in vibrational optical activity Statistical validation of absolute configuration assignment in vibrational optical activity
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Subject
Chemistry
Computer. Automation
Source (journal)
Journal of chemical theory and computation
Volume/pages
9(2013) :12 , p. 5504-5512
ISSN
1549-9618
ISI
000328437500030
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Chiroptical spectroscopy usually requires theoretically computed spectra to assist in the elucidation of the absolute configuration of samples for which experimental spectra have been recorded. Due to the inherently different nature of these two types of spectra, perfect agreement is quasi impossible. Several methods exist to quantify the degree of similarity between the two spectra, but rather limited work has been done to evaluate the robustness of the similarity between theory and experiment. In this work, a novel method is described to determine the statistical significance of the numerical degree of similarity between experimental and calculated vibrational circular dichroism spectra and to offer valuable support for performing absolute configuration assignments. The approach is successfully applied to a number of quinolizidine alkaloids.
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