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Author:

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

Indexed by:

EI Scopus SCIE

Abstract:

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.

Keyword:

Experimental spectra Theoretical calculations Dihydropyridines Photophysical properties

Author Community:

  • [ 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

Reprint Author's Address:

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

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Source :

JOURNAL OF MOLECULAR STRUCTURE

ISSN: 0022-2860

Year: 2023

Volume: 1281

3 . 8 0 0

JCR@2022

ESI Discipline: CHEMISTRY;

ESI HC Threshold:20

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 4

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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