CONFORMATIONAL SPACE AND ELECTRONIC ABSORPTION PROPERTIES OF THE TWO ISOMERS OF RESVERATROL
DOI:
https://doi.org/10.24193/subbphys.2017.05Keywords:
trans-resveratrol; cis-resveratrol; conformational analysis; UV-VISAbstract
The present study analyses the trans and cis conformations of resveratrol, aiming to get clear experimental and computational evidences that can be used to differentiate between the two isomers. Three conformers for each isomer have been considered and their characteristic geometrical parameters, relative free energies, Boltzmann populations and electronic transitions have been calculated at B3LYP/6-31+G(2d,2p) level of theory in gas phase, as well as in water, ethanol and DMSO. The experimental UV-Vis spectra of the two isomers have been explained by using the time dependent density functional theory (TD-DFT) formalism.References
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