Premium
Elucidating the Relationship between Multiradical Character and Predicted Singlet Fission Activity
Author(s) -
Omar Ömer H.,
Padula Daniele,
Troisi Alessandro
Publication year - 2020
Publication title -
chemphotochem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.13
H-Index - 18
ISSN - 2367-0932
DOI - 10.1002/cptc.202000098
Subject(s) - diradical , singlet fission , character (mathematics) , fission , singlet state , wave function , chemistry , physics , atomic physics , nuclear physics , mathematics , geometry , neutron , excited state
The 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.