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Fourier Transform Raman and DFT Study of Three Annulated Oligothiophenes with Different Molecular Shapes
Author(s) -
Malavé Osuna Reyes,
Ponce Ortiz Rocio,
Ruiz Delgado Mari Carmen,
Nenajdenko Valentin G.,
Sumerin Viktor V.,
Balenkova Elizabeth S.,
Hernández Víctor,
López Navarrete Juan Teodomiro
Publication year - 2007
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200600734
Subject(s) - raman spectroscopy , homo/lumo , thiophene , fourier transform , molecular orbital , fourier transform infrared spectroscopy , vibronic coupling , molecular vibration , chemistry , molecule , materials science , molecular physics , analytical chemistry (journal) , photochemistry , computational chemistry , optics , organic chemistry , physics , quantum mechanics
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 ν(CC) stretching modes of 1600–1300 cm −1 .