Molecular structure, electronic, structural, topological analyses with solvents (water, chloroform, acetone and benzene) based on IEFPCM investigation and Hirshfeld analysis on 2-acetyl pyridine

Abstract

In this study, theoretical investigations of the molecule 2-Acetyl Pyridine have been DFT technique. The geometrical optimization, spectral investigations (FT-IR and FT-R), electronic transitions and the energy gap between Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) and chemical nature of the title molecule by UV–Vis analysis and non-linear optical behavior of the molecule using urea as NLO protocol and Molecular Electrostatic Potential for assessing local reactivity properties were calculated and analyzed using gas and solvent phases such as water, chloroform, acetone and benzene. In NLO analysis, the highest hyperpolarizability has been shown in water solvent (6.0283 × 10−30 e.s.u). In UV analysis, results of excitation electronic analysis of 2AP were observed to have wavelength absorption in the order gas:water: 241.699 nm > acetone:241.609 nm > chloroform: 241.135 nm > 240.401 nm among which benzene solvent possessed the highest transition energy (41597.238 cm−1) with contribution of 78%. The Natural Bond Orbital (NBO) analysis depicted the prominent acceptor–donor interaction in terms of stabilization energies. The local reactivity descriptors such as Fukui functions were performed to determine the reactive sites within the molecule. Topological studies like Electron Localization Function, Localized Orbital Locator, Non-covalent Interaction, Atoms in molecule, Electrostatic Potential were carried out. Hirshfeld Surface analysis was employed to analyze the intermolecular interactions in the crystal structure.