التفاصيل البيبلوغرافية
| العنوان: |
Ground State Orbital Analysis Predicts S1 Charge Transfer in Donor–Acceptor Materials |
| المؤلفون: |
Abou Taka, Ali, Herbert, John M., McCaslin, Laura M. |
| المساهمون: |
Laboratory Directed Research and Development, National Science Foundation |
| بيانات النشر: |
American Chemical Society (ACS) |
| سنة النشر: |
2023 |
| الوصف: |
Donor-acceptor (D-A) materials, such as D-A co-crystals and D-A copolymers, can exhibit a wide range of unique photophysical properties with applications in next-generation optoelectronics. Identifying structure-function relationships to predict properties of materials from molecular features is a key challenge in the development of rational design principles. In this communication we present a novel metric for predicting the degree of charge transfer (DCT) in the S1 electronic state of D-A materials, using ground state orbital analysis. This metric computes the average of two quantities: (1) the degree of similarity between the highest occupied molecular orbital (HOMO) in the donor molecule and the D-A complex and (2) the degree of similarity between the lowest occupied molecular orbital (LUMO) in the acceptor molecule and the D-A complex. We demonstrate a linear relationship between this similarity metric and the DCT in the S1 state (HOMO → LUMO transition) for a data set of 31 D-A dimers. We discuss the integration of this novel orbital structure-function relationship into high-throughput screening methods and suggest best practices for choosing both molecular geometries and methods for computing the DCT. |
| نوع الوثيقة: |
other/unknown material |
| اللغة: |
unknown |
| DOI: |
10.26434/chemrxiv-2023-1xz7b |
| الاتاحة: |
http://dx.doi.org/10.26434/chemrxiv-2023-1xz7b
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64930a5824989702c2b9021f/original/ground-state-orbital-analysis-predicts-s1-charge-transfer-in-donor-acceptor-materials.pdf |
| Rights: |
https://creativecommons.org/licenses/by/4.0/ |
| رقم الانضمام: |
edsbas.DF835926 |
| قاعدة البيانات: |
BASE |