Our combined TDDFT/Experimental study of the Raman spectrum of three anthraquinones came out in Astrobiology earlier this month.
We found that accurate spectra could be calculated and that certain peaks were highly conformation dependent. We also showed that one peak can be used to ascertain the molecular weight of a functional group on the main structure. These insights could be useful in the future detection of this molecule which is used by extremophiles to protect against UV exposure and oxidation.
The article is behind a paywall but contact us if you want more information.
