E - z -胡萝卜素异构体间的相互转化:理论研究

IF 1.4 Q3 CHEMISTRY, MULTIDISCIPLINARY

Physical Chemistry Research Pub Date : 2021-03-01 DOI:10.22036/PCR.2020.242676.1801

Mahdieh Darijani, M. Shahraki, S. Habibi‐Khorassani

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引用次数: 2

摘要

采用6-31+G(d, P)基集的明尼苏达功能化m062x研究了所有e -、9Z-、13Z-和15Z-β-胡萝卜素异构体之间的相互转化。计算提供了β-胡萝卜素所有E - Z转换的热力学稳定性、速率常数、活化能和HOMO和LUMO的基本数据。利用基于势能面的过渡态理论，得到了E - Z转换的速率常数。在能量方面，全e异构体比z异构体更稳定，9z异构体的形成是最慢的相互转化，升高温度会增加相互转化的速度。隧穿效应可以忽略不计，在确定E - Z转换速率常数时没有考虑隧穿效应。

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Interconversions among the E⇆Z-Carotene Isomers: Theoretical Study

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.

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来源期刊

Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

2.70

自引率

8.30%

发文量

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