title: DFT computational analysis of piracetam.
abstract: Density functional theory calculation with B3LYP using 6-31G(d,p) and 6-31++G(d,p) basis set have been used to determine ground state molecular geometries. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of piracetam is calculated using B3LYP/6-31G(d,p) method on the finite-field approach. The stability of molecule has been analyzed by using NBO/NLMO analysis. The calculation of first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. Mulliken population analysis on atomic charge is also calculated. Because of vibrational analysis, the thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the UV-Vis spectra and electronic absorption properties are explained and illustrated from the frontier molecular orbitals.
authors.affiliation: Spectrophysics Research Laboratory, Pachiayapa's College, Chennai 600 054, India. Electronic address: rajesh.ncc5coy@gmail.com.
authors.forename: P
authors.initials: P
authors.lastname: Rajesh
authors.affiliation: Research & Development, St. Peter's University, Avadi, Chennai 600 030, India.
authors.forename: S
authors.initials: S
authors.lastname: Gunasekaran
authors.affiliation: Department of Physics, L.N. Govt. Arts College, Ponneri 601 204, India.
authors.forename: S
authors.initials: S
authors.lastname: Seshadri
authors.affiliation: Department of Physics, Pallavan College of Engineering, Kanchipuram 631 502, India.
authors.forename: T
authors.initials: T
authors.lastname: Gnanasambandan
mesh_terms: D004583:Electrons; D005740:Gases / Q000737:chemistry; D008958:Models, Molecular; D010889:Piracetam / Q000737:chemistry*; D011789:Quantum Theory; D012996:Solutions; D013056:Spectrophotometry, Ultraviolet; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D005740:Gases; D012996:Solutions; D010889:Piracetam
keywords: B3LYP; MEP; NBO; NLMO; TD-DFT