Quantum-Chemical Study of the Structure, Vibrational Spectra, and Stabilization Mechanism of the Triplet State in β-Carotene Isomers
E. Yu. Stepanovich1, A. M. Likhter1, K. V. Berezin2, V.V. Nechaev3; 1 V.N. Tatishchev Astrakhan State University, Astrakhan, Russia; 2 N.G. Chernyshevsky Saratov State National Research University, Saratov, Russia; 3 Saratov State Technical University named after Yuri Gagarin, Saratov, Russia.
Abstract
The structure and IR spectra of all-trans-β-carotene and its 15,15′-cis-isomer have been calculated using the B3LYP/6-31G(d) method.
Effective harmonic force fields were obtained, and the interpretation of the observed IR bands has been carried out.
The vibrations of the β-ionone rings were assigned. Based on the analogy between the molecular structure of stable radicals and
naturally occurring carotenoids, a hypothesis has been proposed regarding the protective, shielding role of the methyl groups in the β-carotene molecule.
These methyl groups are suggested to stabilize the biradical excited triplet state that arises during the triplet–triplet energy transfer process.
Speaker
Ekaterina Yu. Stepanovich
V.N. Tatishchev Astrakhan State University, Astrakhan, Russia
Russia
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