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The Dependence of Implicit Solvent Model Parameters and Electronic Absorption Spectra and Photoinduced Charge Transfer.

ABSTRACT: In this work, the relationship between multiple solvent parameters and charge transfer index was analyzed by multi-factor multi-variate partial least squares regression (PLSR). The charge transfer of the molecule is visualized by the analysis of the excited state wave function. Hydrogen bond basicity and surface tension can significantly affect charge transfer by studying the solvation model parameters and charge transfer index. Finally, a method in which a solvent regulates charge transfer strength and migration length is proposed.

SUBMITTER: Chen X

PROVIDER: S-EPMC7048810 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature

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The Dependence of Implicit Solvent Model Parameters and Electronic Absorption Spectra and Photoinduced Charge Transfer.

Chen Xiangtao X Qiao Wenhua W Miao Wenjing W Zhang Yangdong Y Mu Xijiao X Wang Jingang J

Scientific reports 20200228 1

In this work, the relationship between multiple solvent parameters and charge transfer index was analyzed by multi-factor multi-variate partial least squares regression (PLSR). The charge transfer of the molecule is visualized by the analysis of the excited state wave function. Hydrogen bond basicity and surface tension can significantly affect charge transfer by studying the solvation model parameters and charge transfer index. Finally, a method in which a solvent regulates charge transfer stre ...[more]

PMID: 32111955

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