Mode Robustness in Raman Optical Activity

J Chem Theory Comput. 2014 Dec 9;10(12):5520-7. doi: 10.1021/ct500697e.


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.