A Study of the Excited-State Charge Transfer of Corrole-Phenothiazine Dyads Based on the Density Functional Theory

GAO Longjiang; LIU Haiyang

doi:10.6054/j.jscnun.2020040

Journal of South China Normal University (Natural Science Edition) > 2020 > 52(3): 29-34. > DOI: 10.6054/j.jscnun.2020040

GAO Longjiang, LIU Haiyang. A Study of the Excited-State Charge Transfer of Corrole-Phenothiazine Dyads Based on the Density Functional Theory[J]. Journal of South China Normal University (Natural Science Edition), 2020, 52(3): 29-34. DOI: 10.6054/j.jscnun.2020040

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A Study of the Excited-State Charge Transfer of Corrole-Phenothiazine Dyads Based on the Density Functional Theory

GAO Longjiang,
LIU Haiyang^,

Department of Chemistry, South China University of Technology, Guangzhou 510641, China

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Received Date: March 11, 2020
Available Online: March 21, 2021

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Abstract

Abstract

The density functional theory (DFT) was used to investigate the ground-state and excited-state properties, including optimized geometry, frontier molecular orbital, electron-hole distribution and absorption spectra of the donor-acceptor systems formed by corrole and phenothiazine (F10C-PTZ). The effect of spacer and substituent position on charge transfer excitation was discussed in detail. The results showed that in the F10C-PTZ dyads exist excited states of charge transfer characterized by donor (PTZ) and acceptor (corrole) features. Carbon-carbon single bond of the spacer will hinder donor-acceptor charge transfer, while carbon-carbon double bond in spacer will enhance the conjugation of the system and facilitate donor-acceptor excitation charge transfer. When the donor group PTZ is in close to the pentafluorophenyl group on corrole ring, it will also promote the donor-acceptor excitation charge transfer.
- corrole,
- density functional theory,
- phenothiazine,
- charge transfer,
- donor-acceptor system

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A Study of the Excited-State Charge Transfer of Corrole-Phenothiazine Dyads Based on the Density Functional Theory

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