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Issue 36, 2011
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Reliability of computed signs and intensities for vibrational circular dichroismspectra

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Abstract

We present in detail a novel measure that improves the reliability of the assignment procedure for vibrational circular dichroism (VCD) spectra extending the useful robustness concept introduced by Nicu and Baerends. This measure enables spectroscopists to single out bands with unreliable VCD intensities that can be disregarded during analysis and determination of absolute configuration. The previously proposed robustness criterion is shown to be gauge dependent and less reliable than the one proposed here.

Graphical abstract: Reliability of computed signs and intensities for vibrational circular dichroism spectra

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Article information


Submitted
22 May 2011
Accepted
11 Jul 2011
First published
12 Aug 2011

Phys. Chem. Chem. Phys., 2011,13, 16130-16133
Article type
Communication

Reliability of computed signs and intensities for vibrational circular dichroism spectra

S. Góbi and G. Magyarfalvi, Phys. Chem. Chem. Phys., 2011, 13, 16130
DOI: 10.1039/C1CP21645G

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