Title of article :
Vibrational spectra and ab initio dft calculations of 3,3′-and 4,4′-dimethyl substituted 2,2′-bithiophene.
Author/Authors :
Hernلndez، نويسنده , , V. and Casado، نويسنده , , J. and Favaretto، نويسنده , , L. and Distefano، نويسنده , , G. and Navarrete، نويسنده , , J.T. Lَpez and Effenberger، نويسنده ,
Abstract :
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 the intramolecular delocalization of π-electrons. Ab initio Density Functional Theory (DFT) calculations have been performed to analyze the experimental data.
