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Article

The Low Lying Double-Exciton State of Conjugated Diradicals: Assessment of TDUDFT and Spin-Flip TDDFT Predictions

1
Department of Chemistry “Giacomo Ciamician”, University of Bologna, 40126 Bologna, Italy
2
INSTM—University of Bologna Research Unit (UdR Bologna), 40126 Bologna, Italy
*
Author to whom correspondence should be addressed.
Received: 30 October 2019 / Revised: 19 November 2019 / Accepted: 19 November 2019 / Published: 26 November 2019
(This article belongs to the Special Issue New Advances in Density Functional Theory and Its Application)
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,HOMOLUMO,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. View Full-Text
Keywords: conjugated diradicals; DFT; broken symmetry; double-exciton state; TDDFT; spin-flip TDDFT; diradical character; NFOD descriptor conjugated diradicals; DFT; broken symmetry; double-exciton state; TDDFT; spin-flip TDDFT; diradical character; NFOD descriptor
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MDPI and ACS Style

Canola, S.; Dai, Y.; Negri, F. The Low Lying Double-Exciton State of Conjugated Diradicals: Assessment of TDUDFT and Spin-Flip TDDFT Predictions. Computation 2019, 7, 68. https://0-doi-org.brum.beds.ac.uk/10.3390/computation7040068

AMA Style

Canola S, Dai Y, Negri F. The Low Lying Double-Exciton State of Conjugated Diradicals: Assessment of TDUDFT and Spin-Flip TDDFT Predictions. Computation. 2019; 7(4):68. https://0-doi-org.brum.beds.ac.uk/10.3390/computation7040068

Chicago/Turabian Style

Canola, Sofia, Yasi Dai, and Fabrizia Negri. 2019. "The Low Lying Double-Exciton State of Conjugated Diradicals: Assessment of TDUDFT and Spin-Flip TDDFT Predictions" Computation 7, no. 4: 68. https://0-doi-org.brum.beds.ac.uk/10.3390/computation7040068

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