| Autor: |
Abou Taka A; Sandia National Laboratories, Livermore, California 94550, United States., Herbert JM; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States., McCaslin LM; Sandia National Laboratories, Livermore, California 94550, United States. |
| Jazyk: |
angličtina |
| Zdroj: |
The journal of physical chemistry letters [J Phys Chem Lett] 2023 Dec 14; Vol. 14 (49), pp. 11063-11068. Date of Electronic Publication: 2023 Dec 04. |
| DOI: |
10.1021/acs.jpclett.3c02787 |
| Abstrakt: |
Donor-acceptor (D-A) materials can exhibit a wide range of unique photophysical properties with applications in next-generation optoelectronics. Electronic structure calculations of D-A dimers are often employed to predict the properties of D-A materials. One of the most important D-A dimer quantities is the degree of charge transfer (DCT) in the S 1 state, which correlates with properties such as fluorescence lifetimes and intersystem crossing rates in D-A materials. While predictive metrics of the S 1 DCT generally require an excited-state quantum chemistry calculation, presented here is a novel metric that predicts S 1 DCT solely with ground-state orbital analysis. This metric quantifies the similarity of the orbitals between a dimer complex and its monomer components. A linear relationship is found between this similarity metric and the S 1 DCT, calculated using a data set of 31 D-A dimers. Best practices for integrating this novel orbital structure-function relationship into high-throughput screening methods are discussed. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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