Elucidating the Relationship between Multiradical Character and Predicted Singlet Fission Activity

Omar, Ömer H ORCID: 0000-0002-5073-4999, Padula, Daniele and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2020) Elucidating the Relationship between Multiradical Character and Predicted Singlet Fission Activity Chemphotochem, 4 (10). pp. 5223-5229. ISSN 2367-0932, 2367-0932

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Abstract

he diradical and multiradical characters of a large and diverse set of 241 predicted singlet fission candidates are determined by multiconfigurational wavefunction methods, specifically natural orbital occupation number (NOON) analysis using the CASSCF method. The ascertained multiradical character strongly supports the current prediction that a good singlet fission candidate, independent of its structure, will tend to be of the weak biradicaloid class as well as having very little tetraradical character. Although the rule remains robust, it is not absolute as a small portion of our potential candidates are predicted to be closed shell. Additionally, a smaller handful of outliers with apparent tetraradical characters are identified, suggesting there may be the possibility, albeit rare, of singlet fission amongst weak tetraradicaloids.

Item Type:	Article
Uncontrolled Keywords:	biradicaloids, CASSCF calculations, multiradical character, NOON analysis, singlet fission
Depositing User:	Symplectic Admin
Date Deposited:	29 Sep 2020 14:50
Last Modified:	16 Jun 2026 08:34
DOI:	10.1002/cptc.202000098
Related Websites:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3103003
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