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Electronic structure of terthiophene conformers: theoretical and experimental studies

✍ Scribed by P. Barta; W. Osikowicz; W.R. Salaneck; M. Zagorska; S. Niziol


Book ID
117542541
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
120 KB
Volume
101
Category
Article
ISSN
0379-6779

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The electronic spectrum of planar 2,2':5',2"-terthiophene has been studied using multiconfigurational second-order perturbation theory. Four valence states are located below the first dipole-allowed Rydberg state. The computed excitation energies (11B2:2.86 eV; 21A]: 3.71 eV; 21B2:4.44 eV; 31A~: 4.9

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## Abstract __The UV/Vis, infrared absorption, and Raman scattering spectra of 3β€²,4′‐dibutyl‐5,5″‐bis(dicyanomethylene)‐5,5″‐dihydro‐2,2β€²:5β€²,2″‐terthiophene have been analyzed with the aid of density functional theory calculations. The compound exhibits a quinoid structure in its ground electronic