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• W3157200497 endingPage "113336" @default.
• W3157200497 startingPage "113336" @default.
• W3157200497 abstract "To study the relationship between the [2 + 2] photocycloaddition reactivities of 1,4-cyclohexadiene derivatives (1,4−CHDs) and their structures, photophysical properties of a series of 1,4−CHDs were studied experimentally and by performing theoretical calculations. Specifically, UV–vis absorption spectra of these compounds in diluted solutions were acquired and the theoretical calculations were performed at the density functional theory (DFT) level. Their UV–vis absorption maxima were found to be related to the substituents on the 1,4-cyclohexadiene ring. To describe the [2 + 2] photocycloaddition reactivities of the 1,4−CHDs, time-dependent density functional theory (TDDFT) was used to optimize their ground- and excited-state structures, and their electronic excitation energies were calculated at the M062X/def-TZVP level. Frontier molecular orbitals and electron-hole distribution analyses were used to illustrate the electron transition modes of the 1,4−CHDs. The differences between the ground- and excited-state structures of the different 1,4−CHDs were characterized by carrying out a root-mean-square-deviation (RMSD) analysis. The results showed that the photophysical properties of 1,4−CHDs are meaningful for explaining their [2 + 2] photocycloaddition reactivities." @default.
• W3157200497 created "2021-05-10" @default.
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• W3157200497 date "2021-07-01" @default.
• W3157200497 modified "2023-09-30" @default.
• W3157200497 title "Effects of photophysical properties of 1,4-cyclohexadiene derivatives on their [2 + 2] photocycloaddition reactivities: Experimental and theoretical studies" @default.
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• W3157200497 doi "https://doi.org/10.1016/j.jphotochem.2021.113336" @default.
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