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摘要:
In this article, the photophysical properties of DHPs, including 1,2-DHPs and 1,4-DHPs, were studied ex-perimentally and theoretically. Their structural differences bring about different photophysical properties, and also lead to different photochemical properties. Specifically, a series of different substituted 1,2-DHPs and 1,4-DHPs were synthesized to measure their UV-Vis absorption and fluorescence emission spectra in diluted solutions and theoretical calculations were performed at the density functional theory (DFT) level. To describe the reactivities of the DHPs, time-dependent density functional theory (TDDFT) was used to optimize their ground-and excited-state structures, and their electronic excitation energies were calcu-lated at the B3LYP-D3/def2-TZVP level. Frontier molecular orbitals and electron-hole distribution analyses were used to illustrate the electron transition types. The differences between the ground-and excited -state structures of the different DHPs were characterized by carrying out a root-mean-square-deviation (RMSD) analysis. (c) 2023 Elsevier B.V. All rights reserved.
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来源 :
JOURNAL OF MOLECULAR STRUCTURE
ISSN: 0022-2860
年份: 2023
卷: 1281
3 . 8 0 0
JCR@2022
ESI学科: CHEMISTRY;
ESI高被引阀值:20
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