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Updated: Jun 11, 2025

Ultrafast Time-resolved Near-IR Stimulated Raman Measurements of Functional π-conjugate Systems
Published on: February 10, 2020
Quantum chemistry study on the hyper-Rayleigh scattering optical activity of R-carvone and (1R,5R)-α-pinene
Andrea Bonvicini1, Benoît Champagne1
1Theoretical Chemistry Laboratory, Unit of Theoretical and Structural Physical Chemistry, Namur Institute of Structured Matter, University of Namur, B-5000 Namur, Belgium. andrea.bonvicini@unamur.be.
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.
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