Title of article
Interconversions among the E⇆Z-Carotene Isomers: Theoretical Study
Author/Authors
Darijani, Mahdieh Department of Chemistry - Faculty of Science, University of Sistan and Baluchestan, Zahedan, Iran , Shahraki, Mehdi Department of Chemistry - Faculty of Science, University of Sistan and Baluchestan, Zahedan, Iran , Habibi-Khorassani, Mostafa Department of Chemistry - Faculty of Science, University of Sistan and Baluchestan, Zahedan, Iran
Pages
15
From page
69
To page
83
Abstract
< p>The Minnesota functionalM062xwith 6-31+G(d, P) basis set has been employed to study interconversions among all-E-, 9Z-, 13Z- and 15Z-β-carotene isomers. Calculations provided essential data concerning the thermodynamic stabilities, the rate constants, activation energies, and HOMO and LUMO of all E⇆Z interconversions of β-carotene. The rate constants for the E⇆Z interconversions have been obtained with the transition-state theory based on the potential energy surface. In terms of energy, all-E-isomer was more stable than the Z-isomers, and the formation of the 9Z-isomer was the slowest interconversion, and raising the temperature increased the rate of interconversions. The tunnelling effect was negligible, and it was not taken into account in determining the rate constant of the E⇆Z interconversions.
Keywords
β-Carotene , Isomerism , Kinetics , Minnesota functionals , Tunneling effect
Journal title
Physical Chemistry Research
Serial Year
2021
Record number
2605125
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