Xie, Xiaoyu and Troisi, Alessandro 
ORCID: 0000-0002-5447-5648
(2023)
Identification via Virtual Screening of Emissive Molecules with a Small Exciton-Vibration Coupling for High Color Purity and Potential Large Exciton Delocalization.
The journal of physical chemistry letters, 14 (17).
pp. 4119-4126.
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Abstract
A sequence of quantum chemical computations of increasing accuracy was used in this work to identify molecules with small exciton reorganization energy (exciton-vibration coupling), of interest for light emitting devices and coherent exciton transport, starting from a set of ∼4500 known molecules. We validated an approximate computational approach based on single-point calculations of the force in the excited state, which was shown to be very efficient in identifying the most promising candidates. We showed that a simple descriptor based on the bond order could be used to find molecules with potentially small exciton reorganization energies without performing excited state calculations. A small set of chemically diverse molecules with a small exciton reorganization energy was analyzed in greater detail to identify common features leading to this property. Many such molecules display an A-B-A structure where the bonding/antibonding patterns in the fragments A are similar in HOMO and LUMO. Another group of molecules with small reorganization energy displays instead HOMO and LUMO with a strong nonbonding character.
| Item Type: | Article |
|---|---|
| Divisions: | Faculty of Science and Engineering > School of Physical Sciences |
| Depositing User: | Symplectic Admin |
| Date Deposited: | 25 May 2023 10:15 |
| Last Modified: | 13 Jun 2023 12:54 |
| DOI: | 10.1021/acs.jpclett.3c00749 |
| Open Access URL: | https://doi.org/10.1021/acs.jpclett.3c00749 |
| Related URLs: | |
| URI: | https://livrepository.liverpool.ac.uk/id/eprint/3170668 |
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