Quantum chemistry study on the hyper-Rayleigh scattering optical activity of R-carvone and (1R,5R)-α-pinene

Abstract

In this work, the HRS-OA circular differential scattering ratios of medium-size chiral molecules, R-carvone and (1R,5R)-α-pinene, has been computed by means of TD-DFT calculations. The results have been discussed as a function of the basis set size. For R-carvone a conformational analysis has been taken into account. In particular, the three most stable conformations of R-carvone present chiral terms that contribute to the HRS-OA circular differential scattering ratio, with opposite signs. Finally, the modified unit sphere representations (mUSR) have been produced for the molecules under study.