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

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 basicit...

Full description

Saved in:
Bibliographic Details
Published in:Scientific reports 2020-02, Vol.10 (1), p.3713-3713, Article 3713
Main Authors: Chen, Xiangtao, Qiao, Wenhua, Miao, Wenjing, Zhang, Yangdong, Mu, Xijiao, Wang, Jingang
Format: Article
Language:English
Subjects:
119/118
639/638/440/947
639/705/1042
Humanities and Social Sciences
Hydrogen bonds
Molecular structure
multidisciplinary
Science
Science (multidisciplinary)
Solvents
Surface tension
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:2045-2322
2045-2322
DOI:10.1038/s41598-020-60757-1