Experimentally, anisotropy factor is calculated by dividing the CD spectra by the absorbance spectra multiplying by a factor of 32980 (in order to get a nondimensional quantity)

Theoretical calculations can be performed via TDDFT to obtain rotatory and oscillatory strengths, obtaining excitations for each case and adjusting, for each excitation, a curve, obtaining then the "theoretical absorbance/CD spectra".

How can then we define a theoretical anisotropy factor, does it have sense? Should another calculation be performed?

Would you divide both adjusted curves or divide the corresponding excitations, adjusting a new set of curves to what you get?

Any clues?

  • $\begingroup$ Great question, unfortunately TDDFT is not my expertise, but it looks like you might be interested in supporting the launch of a stack exchange just for spectroscopy and materials modeling (DFT, MD, QM/MM). Could you please help us out? area51.stackexchange.com/proposals/122958/… $\endgroup$ Feb 8 '20 at 22:05

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