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Tommasini M.,Polytechnic of Milan | Longhi G.,University of Brescia | Longhi G.,Cnism Consorzio Interuniversitario Science Fisiche Della Materia | Mazzeo G.,University of Brescia | And 7 more authors.
Journal of Chemical Theory and Computation | Year: 2014

By reformulating Raman and ROA invariants we provide ground for the definition of robust modes in ROA spectroscopy. Introduction of two parameters defining robustness helps characterization and assignment of ROA bands. Application and use of robustness parameters to [n]helicenes and oxirane/thiirane derivatives are presented. (Figure Presented). © 2014 American Chemical Society.


Tommasini M.,Polytechnic of Milan | Longhi G.,University of Brescia | Longhi G.,Cnism Consorzio Interuniversitario Science Fisiche Della Materia | Abbate S.,University of Brescia | And 2 more authors.
Journal of Raman Spectroscopy | Year: 2014

We review the theory for overtones and combinations in resonant Raman spectroscopy introduced by Nafie, Stein and Peticolas in 1971 on the basis of time-ordered diagrams, and we apply it to β-carotene with the support of density functional theory calculations. Comparison with experimental results obtained by Tasumi's group in 1994 is provided. The theory here presented allows a prompt evaluation of resonant Raman intensities with presently available quantum chemistry tools. Copyright © 2014 John Wiley & Sons, Ltd.

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