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Research Articles

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

ORCID Icon, , , , , ORCID Icon, & ORCID Icon show all
Pages 1495-1519 | Received 30 Dec 2022, Accepted 29 Mar 2023, Published online: 17 Apr 2023
 

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.

Acknowledgments

SEAGrid (http:www.seagrid.org) is acknowledged for computational resources and services for the selected results used in this publication.

Disclosure statement

No potential conflict of interest was reported by the author(s).

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