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 <i>o</i> -Phenylenediamine and Salicylaldehyde
N. Elangovan, T. Sankar Ganesan, B. Rajeswari, A. Kanagavalli, S. Kokilavani, S. Sowrirajan, Srinivasan Chandrasekar, Renjith Thomas
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.