Robust normal modes in vibrational circular dichroism spectra

The use of calculations of the rotational strengths of normal modes in order to determine the absolute configuration (AC) of a molecule, by comparing a calculated vibrational circular dichroism (VCD) spectrum to an experimental one, can be made much more reliable when the vibrational modes are class...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2009-08, Vol.11 (29), p.6107-6118
Main Authors: NICU, Valentin Paul, JAN BAERENDS, Evert
Format: Article
Language:English
Subjects:
Chemistry
Exact sciences and technology
General and physical chemistry
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Summary:The use of calculations of the rotational strengths of normal modes in order to determine the absolute configuration (AC) of a molecule, by comparing a calculated vibrational circular dichroism (VCD) spectrum to an experimental one, can be made much more reliable when the vibrational modes are classified as either robust or non-robust. The robust modes are the ones with a robust sign of the rotational strength in the sense that it will not change by small perturbations in either experiment or calculation. The signs of non-robust modes may change. Clearly only robust modes should be used to establish the AC. We recommend that programs which calculate VCD spectra should provide, per normal mode, information that indicates the robustness of a mode, and therefore its usefulness for the AC determination. Such information consists of the angle xi between the electric and magnetic dipole transition moments, and the magnitudes of these dipole transition moments.
ISSN:1463-9076
1463-9084
DOI:10.1039/b823558a