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Physical Chemistry Research، جلد ۹، شماره ۱، صفحات ۶۹-۸۳
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عنوان انگلیسی Interconversions among the E⇆Z-Carotene Isomers: Theoretical Study
چکیده انگلیسی مقاله < 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.
کلیدواژه‌های انگلیسی مقاله β-carotene,Isomerism,Kinetics,Minnesota functionals,Tunneling effect
نویسندگان مقاله Mahdieh Darijani |
Department of Chemistry, Faculty of Science, University of Sistan and Baluchestan, P. O. Box: 98135-674, Zahedan, Iran

Mehdi Shahraki |
Department of Chemistry, Faculty of Science, University of Sistan and Baluchestan, P. O. Box: 98135-674, Zahedan, Iran

Sayyed Mostafa Habibi-Khorassani |
Department of Chemistry, Faculty of Science, University of Sistan and Baluchestan, P. O. Box: 98135-674, Zahedan, Iran

نشانی اینترنتی https://www.physchemres.org/article_119257_9a518b41b84ae95e1ad3995685d3ecde.pdf
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