Electron density, charge transfer, solvent effect and molecular spectroscopic studies on 2,2-Dimethyl-N-pyridin-4-yl-propionamide – A potential antioxidant

Abstract

Quantum-level theoretical studies employing density functional theory and spectral methods such as Fourier Transform-Raman, Fourier Transform-Infrared, and Ultraviolet–Visible have been conducted on the chemical 2,2-Dimethyl-N-pyridine-4-yl-propionamide (2DNP4YP). Density functional theory computes the equilibrium geometry, numerous molecular components, atom bonding, and vibrational frequencies. The 2DNP4YP has undergone topological analyses using the Quantum Theory of Atoms in Molecules (QTAIM) to determine the inter and intramolecular charge transfer as well as calculated the Natural Bond Orbital study. By the Time Dependent-Density Functional Theory (TD-DFT) technique with several solvents and a simulated UV–Vis spectrum, the absorption of maximum wavelengths is found. The biological activity of the 2DNP4YP is explained by all other significant electronic factors utilizing the Highest Occupied Molecular Orbital and Lowest Unoccupied Molecular Orbitals energy values from the Density Functional Theory style. The Non-Linear Optical (NLO) properties of 2DNP4YP were investigated by changing the keyword in the same basis set. Molecular Electrostatic Potential (MEP) and Fukui function studies are used to identify the reactive regions around the molecule.