Article ID Journal Published Year Pages File Type
5417441 Journal of Molecular Structure: THEOCHEM 2008 5 Pages PDF
Abstract
The density functional theory method B3LYP is employed to study the thermal isomerization of β-carotene. The results present the following sequence of stability of neutral isomers: all-trans > 9-cis > 13-cis > 9,13-di-cis = 9,13′-di-cis > 15-cis > 9,15-di-cis > 13,15-di-cis > 7-cis > 11-cis. PCM calculations show that all isomers are influenced by the stabilizing effect of melting. The mechanism of thermal isomerization suggests that the isomerization of β-carotene occurs primarily via the radical cation while triplet-excited β-carotene is also a possible intermediate of isomerization, especially under mild conditions.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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