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Fourier transform Raman and DFT study of three annulated oligothiophenes with different molecular shapes. |
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| Authors: | Reyes Malavé Osuna Rocio Ponce Ortiz Mari Carmen Ruiz Delgado Valentin G Nenajdenko Viktor V Sumerin Elizabeth S Balenkova Víctor Hernández Juan Teodomiro López Navarrete |
| Affiliation: | Department of Physical Chemistry, University of Málaga, 29071 Málaga, Spain. |
| Abstract: | Herein, we study the conjugation properties of three different thienoacenes, each of which has three or four fused thiophene rings, by means of Fourier transform Raman spectroscopy. The B3LYP/6-31G** vibrational analysis of all of the collected spectroscopic data evidences that the selective enhancement of a limited number of Raman scatterings is related to the occurrence in the three thienoacenes of a vibronic coupling between the lowest unoccupied frontier molecular orbital (LUMO) and some Raman-active skeletal nu(C==C) stretching modes of 1600-1300 cm(-1). |
| Keywords: | density functional calculations molecular orbitals π‐conjugation Raman spectroscopy structure–activity relationships |