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作者:

He, Yimeng (He, Yimeng.) | Wang, Huiqin (Wang, Huiqin.) | Ge, Changwei (Ge, Changwei.) | Yan, Hong (Yan, Hong.) (学者:闫红)

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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.

关键词:

Experimental spectra Theoretical calculations Dihydropyridines Photophysical properties

作者机构:

  • [ 1 ] [He, Yimeng]Beijing Univ Technol, Fac Environm & Life, Beijing 100124, Peoples R China
  • [ 2 ] [Wang, Huiqin]Beijing Univ Technol, Fac Environm & Life, Beijing 100124, Peoples R China
  • [ 3 ] [Ge, Changwei]Beijing Univ Technol, Fac Environm & Life, Beijing 100124, Peoples R China
  • [ 4 ] [Yan, Hong]Beijing Univ Technol, Fac Environm & Life, Beijing 100124, Peoples R China

通讯作者信息:

  • [Yan, Hong]Beijing Univ Technol, Fac Environm & Life, Beijing 100124, Peoples R China;;

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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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SCOPUS被引频次: 4

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