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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
