Journal
COMPUTATION
Volume 7, Issue 4, Pages -Publisher
MDPI
DOI: 10.3390/computation7040068
Keywords
conjugated diradicals; DFT; broken symmetry; double-exciton state; TDDFT; spin-flip TDDFT; diradical character; N-FOD descriptor
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Funding
- Valutazione della Ricerca di Ateneo (VRA)-University of Bologna
- Ministero dell'Istruzione, dell'Universita e della Ricerca (MIUR)
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Conjugated singlet ground state diradicals have received remarkable attention owing to their potential applications in optoelectronic devices. A distinctive character of these systems is the location of the double-exciton state, a low lying excited state dominated by the doubly excited HOMO,HOMO -> LUMO,LUMO configuration, (where HOMO = highest occupied molecular orbital, LUMO = lowest unoccupied molecular orbital) which may influence optical and other photophysical properties. In this contribution we investigate this specific excited state, for a series of recently synthesized conjugated diradicals, employing time dependent density functional theory (TDDFT) based on the unrestricted parallel spin reference configuration in the spin-flip formulation (SF-TDDFT) and standard TD calculations based on the unrestricted antiparallel spin reference configuration (TDUDFT). The quality of computed results is assessed considering diradical and multiradical descriptors, and the excited state wavefunction composition.
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