Abstract
In this investigation, the structure of the new Schiff base (E)-N-(4-methoxyphenyl)-1-(5-nitro-2-(piperidin-1-yl)phenyl)methanimine was studied using experimental methods such as X-ray single crystal analysis, UV-vis and FT-IR spectroscopy. NBO analysis, the FT-IR and UV-Vis calculations were theoretically carried out with the help of B3LYP/DFT. Additionally, the optical properties were investigated through DFT calculations, and the experimental UV-Vis spectrum were related to the HOMO-LUMO transtions. Apart from this, the Molecular Electrostatic Surface Potential and determination of thermodynamic properties for the title compound were done at the same level of theoretical approach. The structural state and crystal packing of the compound were also analyzed by three-dimensional Hirshfeld surfaces, and two-dimensional fingerprint maps.