Solid-state Synthesis, electronic Structure Studies, Solvent Interaction through Hydrogen Bonding, and Molecular Docking Studies of 2,2’-((1,2-Phenylenebis(Azaneylylidene))Bis (Methaneylylidene))Diphenol from o-Phenylenediamine and Salicylaldehyde

Abstract

The compound was synthesized and characterized with Infrared, UV, and NMR studies. The present work is theoretically investigated using B3LYP/cc-pVDZ basis set. The LED has been performed using PBE0-D3/deft-TZVP basis set and DLPNO-CCSD(T). The DFT was used to define the structure and geometry of the compound. To identify the primary binding sites and weak interactions, the Multiwfn-3.8 was subjected to a topological analyses, including ELF, LOL, ALIE, and RDG. The UV-Visible spectrum was theoretically analyzed using the TD-SCF method. The B3LYP/cc-pVDZ was used to measure the HOMO-LUMO, MEP, NBO, and NLO. The NBO calculations investigate the intermolecular and intramolecular movement of charges, as well as the molecule stability. To determine whether the CS1 molecule has the potential to become a drug, a pharmacological investigation is performed using a Swiss-ADME. The docking study done against the 1NXU protein is performed using the Auto-dock.