A Computational Investigation of Spectroscopic, Molecular, and Electrostatic Properties of the Schiff Base Molecules via DFT

Abstract

This theoretical work give a comprehensive properties of a Schiff base compound that is formed when amines and ketone or aldehyde are combined. The investigated Schiff base compounds were designed by combining primary amines with ketones or aldehydes. The spectroscopic characteristics, molecular structure, electrostatic potential maps, and other molecular properties of these compounds had been computed at the B3LYP Functional with a 6-311G(d,p) basic set. The optimization and transition states of the molecules were analyzed by applying the B3LYP Functional with a 6-31G(d,p) basic set, based on density functional theory (DFT) and time-dependent density functional theory (TD-DFT) for ground-state and excited-state calculations, respectively. We had also determine the band length and band angles of the designed molecules. Several computational software packages was used to study the spectroscopic, electronics, and molecular characteristics of explore Schiff base compounds. The molecules were designed in GaussView5 and optimized in Gaussian 09. PyMolyze and Origin6.0 software were used to perform the density of state (DOS) analysis & to draw the absorption spectra of probe molecules. TDM analysis were conducted to determine the charge distribution in the investigated molecules using Multiwfn3.7 and VMD1.9.1 software. Correlation statistical models were employed to interpret the statistical data. The docking results of the designed molecules were compared with antibacterial standards, and we expect these results to show greater efficiency than the reference molecules. Additionally, the antitumor and antibacterial characteristics of a designed molecule were compared with those of the reference molecules.