Della Sala F, Heinze H, Görling A (2001)
Publication Type: Journal article, Original article
Publication year: 2001
Original Authors: Della Sala F., Heinze H.H., Görling A.
Publisher: Elsevier
Book Volume: 339
Pages Range: 343-350
DOI: 10.1016/S0009-2614(01)00332-3
The excitation spectra of terthiophene and terthiophene-S,S-dioxide are investigated by time-dependent density-functional theory (TD-DFT) calculated data are compared with recent experimental results. The second singlet-triplet excitation energy (T) is calculated above the first singlet-singlet (S) one. In terthiophene-S,S-dioxide the formation of a bonding interaction in the lowest unoccupied molecular orbital decreases its kinetic energy and explains the red-shift of the excitation spectrum. The inter-system crossing (ISC) rate in terthiophene-S,S-dioxide is expected to be lower than in terthiophene due to the increased T-S energy gap, which is also found to not decrease with inter-ring torsion as in terthiophene. © 2001 Elsevier Science B.V.
APA:
Della Sala, F., Heinze, H., & Görling, A. (2001). Excitation energies of terthiophene and its dioxide derivative: A first-principles study. Chemical Physics Letters, 339, 343-350. https://doi.org/10.1016/S0009-2614(01)00332-3
MLA:
Della Sala, Fabio, H.H. Heinze, and Andreas Görling. "Excitation energies of terthiophene and its dioxide derivative: A first-principles study." Chemical Physics Letters 339 (2001): 343-350.
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