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

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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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Publication details

The article was received on 22 May 2011, accepted on 11 Jul 2011 and first published on 12 Aug 2011


Article type: Communication
DOI: 10.1039/C1CP21645G
Phys. Chem. Chem. Phys., 2011,13, 16130-16133

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    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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