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- Title
The Dependence of Implicit Solvent Model Parameters and Electronic Absorption Spectra and Photoinduced Charge Transfer.
- Authors
Chen, Xiangtao; Qiao, Wenhua; Miao, Wenjing; Zhang, Yangdong; Mu, Xijiao; Wang, Jingang
- 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.
- Subjects
CHARGE transfer; ABSORPTION spectra; HYDROGEN bonding; PARTIAL least squares regression; WAVE functions
- Publication
Scientific Reports, 2020, Vol 10, Issue 1, p1
- ISSN
2045-2322
- Publication type
Article
- DOI
10.1038/s41598-020-60757-1