Issue 9, 2015

Calculation of Raman optical activity spectra for vibrational analysis


By looking back on the history of Raman Optical Activity (ROA), the present article shows that the success of this analytical technique was for a long time hindered, paradoxically, by the deep level of detail and wealth of structural information it can provide. Basic principles of the underlying theory are discussed, to illustrate the technique's sensitivity due to its physical origins in the delicate response of molecular vibrations to electromagnetic properties. Following a short review of significant advances in the application of ROA by UK researchers, we dedicate two extensive sections to the technical and theoretical difficulties that were overcome to eventually provide predictive power to computational simulations in terms of ROA spectral calculation. In the last sections, we focus on a new modelling strategy that has been successful in coping with the dramatic impact of solvent effects on ROA analyses. This work emphasises the role of complementarity between experiment and theory for analysing the conformations and dynamics of biomolecules, so providing new perspectives for methodological improvements and molecular modelling development. For the latter, an example of a next-generation force-field for more accurate simulations and analysis of molecular behaviour is presented. By improving the accuracy of computational modelling, the analytical capabilities of ROA spectroscopy will be further developed so generating new insights into the complex behaviour of molecules.

Graphical abstract: Calculation of Raman optical activity spectra for vibrational analysis

Article information

Article type
Tutorial Review
22 Dec 2014
26 Jan 2015
First published
27 Jan 2015
This article is Open Access
Creative Commons BY license

Analyst, 2015,140, 2944-2956

Author version available

Calculation of Raman optical activity spectra for vibrational analysis

S. T. Mutter, F. Zielinski, P. L. A. Popelier and E. W. Blanch, Analyst, 2015, 140, 2944 DOI: 10.1039/C4AN02357A

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