Abstract
This work reports DFT (Density functional theory) and topological examination by means of AIM (Atom in molecule) theory, Laplacian electron density (ED), Electron –Localization function (ELF) and Hirshfeld surface were executed monomer, dimer and trimer structure of PNO molecule. These structures were optimized and Structural parameters like bond – length and Angles are compared by using B3LYP/6-311G++(d,p) basis set. Computed vibrational – frequencies and corresponding PED (Potential energy – Distribution) were also compared. Polarizability, Dipole moment and the electronic properties were calculated for all three cases of PNO molecule. Hirshfeld surface investigation has been executed to achieve the C–H⋯O/N–O⋯H type of hydrogen -bond intermolecular interactions. Moreover, Reactive site, inter/intra interactions are calculated, the optical behaviors for monomer structure of PNO were investigate by using UV–Vis spectroscopy in oxygenated solvents.
[Display omitted]
•The monomer, dimer, trimer structure of PNO were optimized based on DFT/B3LYP/6–311g++(d,p) method.•Electron density (ED) value for PNO molecule is found by using topological analysis (AIM, ELF).•Oxygenated Solvent effect accounted within the PCM approach causes decreasing band gap.•Inter molecular interactions are identified by using Hirshfeld.