Vibrational spectra and ab initio dft calculations of 3, 3′-and 4, 4′-dimethyl substituted 2, 2′-bithiophene.

V Hernández, J Casado, L Favaretto, G Distefano… - Synthetic metals, 1999 - Elsevier
We present FT-Raman and FT-IR spectra of two β-methyl substituted thiophene dimers.
Methylation at β-positions modulates the equilibrium molecular conformation, thus affecting …

Vibrational and theoretical DFT study of two regioregular methyl-disubstituted bithiophenes

J Serrano, J Casado, V Hernández, L Favaretto… - Journal of Molecular …, 2001 - Elsevier
We report on the vibrational infrared and Raman spectra of two β-alkyl substituted
bithiophenes with well-defined substitution patterns: the 3, 3′-and the 4, 4′-dimethyl-2 …

Delocalization length, electronic properties and vibrational spectra of neutral α, α′-dimethyl end-capped oligothiophenes

V Hernandez, J Casado, FJ Ramirez, G Zotti, S Hotta… - Synthetic metals, 1996 - Elsevier
We present FT-Raman and FT-IR spectra of neutral α, α′-dimethyl end-capped
oligothiophenes (to six thiophene units) as solid samples and in solution. Gas-phase …

Analysis of the intramolecular charge transfer in donor–acceptor α,α-substituted oligothiophenes from their vibrational spectra

V Hernandez, J Casado, F Effenberger… - The Journal of …, 2000 - pubs.aip.org
In this paper we report on the vibrational Fourier transform infrared (FT–IR) and Fourier
transform Raman (FT–Raman) spectra of a few donor–acceptor–substituted bi-ter-, and …

Vibrational spectra of end-capped thiophenes: a combined experimental and theoretical study

C Ehrendorfer, A Karpfen, P Bäuerle… - Journal of molecular …, 1993 - Elsevier
We report the FT-IR and FT-Raman spectra of the first members of a series of recently
synthesized cycloalkane end-capped oligothiophenes. Theoretical equilibrium structures …

Ester substitution in 2, 2′-bithiophene: Analyses of the changes induced in the structural and electronic properties

C Ocampo, C Alemán, D Curcó, J Casanovas - Synthetic metals, 2006 - Elsevier
Ab initio quantum-chemical methods have been used to investigate how the inclusion of
ester groups on polythiophene chains can affect some properties of the polymer. For this …

Structure and vibrational spectra of 2, 5-diiodothiophene: A model for polythiophene

SF Parker, JL Parker, M Jura - The Journal of Physical Chemistry …, 2017 - ACS Publications
The structure and vibrational spectroscopy of 2, 5-diiodothiophene have been described for
the first time. The structure is remarkable in that, despite the presence of eight molecules in …

Electronic structure of terthiophene conformers: theoretical and experimental studies

P Barta, W Osikowicz, WR Salaneck, M Zagórska… - Synthetic metals, 1999 - Elsevier
Electronic structure of the ground and excited states of terthiophene was studied
theoretically by means of density functional theory (DFT). In particular, investigations are …

Infrared and Raman Spectra of a Well-Barrier-Well 1, 2-Di (α, α′-Bithienyl) Vinylene

V Hernández, J Casado, Y Kanemitsu, JTL Navarrete - Synthetic metals, 1999 - Elsevier
We have studied the FT-IR and FT-Raman spectra of a neutral thiophene-based oligomer in
relation to the effective conjugation length of the π-electrons. The compound has a well …

Theoretical and spectroscopic study of a series of styryl-substituted terthiophenes

TM Clarke, KC Gordon, DL Officer, SB Hall… - The Journal of …, 2003 - ACS Publications
Molecular structures of a series of 3 '-[1 E-2-(4-R-phenyl) ethenyl]-2, 2 ': 5 ', 2 ''-terthiophenes
have been modeled using ab initio calculations. The potential energy surfaces of three …