ChNageswara Rao, D. Reddy, D. J. Rao
2018
Citations
0
Influential Citations
2
Citations
Journal
Materials Today: Proceedings
Abstract
Abstract The vibrational and electronic properties of 1-(3-methylthiophen-2-yl)ethanone have been studied in the ground state using density functional theory (DFT) employing B3LYP exchange correlation with the 6-31G(d, p) basis set. The theoretically calculated optimized parameters, vibrational frequencies etc., were calculated and presented. The complete assignments of fundamental modes were performed on the basis of the potential energy distribution (PED). UV-Visible spectrum of the compound was predicted theoretically using SAC-CI method and presented. Stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed using natural bond analysis. The first order hyperpolarizability (β) and molecular electrostatic potential of the molecule was computed using DFT calculations. The electron density based local reactivity descriptor were also calculated to explain the chemically reactive site in the molecule.