Ground-State Orbital Analysis Predicts S 1 Charge Transfer in Donor-Acceptor Materials
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 quantiti...
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| Published in: | The journal of physical chemistry letters 2023-12, Vol.14 (49), p.11063-11068 |
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| Main Authors: | , , |
| Format: | Article |
| Language: | eng |
| Online Access: | Get full text |
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| Summary: | 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
state, which correlates with properties such as fluorescence lifetimes and intersystem crossing rates in D-A materials. While predictive metrics of the S
DCT generally require an excited-state quantum chemistry calculation, presented here is a novel metric that predicts S
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
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. |
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| ISSN: | 1948-7185 1948-7185 |