Abstract :
In this research study the substitution effect on the molecular geometries, electronic properties, Raman
spectra, force constant and, reduce mass are calculated by using density functional theory (DFT) method with 3-21G
bases set for thiophene and derivatives molecules. UV-VIS spectra are computed by using time dependent density
functional theory (TD-DFT) at the same level. It was found that the values of energy gap and geometries parameters
are in good agreement with experimental values.
Keyword :
Electronic properties, Vibrational Spectroscopy, UV-VIS Spectra, thiophene.