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Fourier transform Raman and DFT study of three annulated oligothiophenes with different molecular shapes.
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
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