Molecular Structure, Experimental and Theoretical Vibrational Spectroscopy, (HOMO-LUMO, NBO) Investigation, (RDG, AIM) Analysis, (MEP, NLO) Study and Molecular Docking of Ethyl-2-{[4-Ethyl-5-(Quinolin-8-yloxyMethyl)-4H-1,2,4-Triazol-3-yl] Sulfanyl} Acetate

Abstract

The spectroscopic characterization of the new synthesized heterocyclic aromatic organic compound ethyl −2-{[4-ethyl −5-(quinolin- 8-yloxymethyl) -4H- 1,2,4-triazol −3-yl] sulfanyl} acetate (abbreviated by Q-tsa) was carried out using experimental FTIR, UV–Vis, ¹H, and 13C NMR techniques. To support the analytical results, theoretical calculations were performed on Q-tsa using DFT method associated with B3LYP functional with 6-31G(d,p) and 6-311G(d,p) basis sets. Furthermore, the reactivity of the title compound was studied by the investigation of frontier molecular orbitals (FMO) analysis, HOMO-LUMO energies, density of state (DOS), molecular electrostatic potential (MEP), global and local chemical reactivity descriptors. Thermodynamic properties were separately computed and discussed. The attractive, repulsive and van der Waals strong and weak interactions in Q-tsa were performed via RDG analysis followed by the investigation of topological properties via AIM theory. Similarly, the NLO activity of the studied compound was highlighted by computing the first hyperpolarizability in different available solvents. Finally, through molecular docking, the biological activity of Q-tsa was studied and discussed.

Keywords:

• Q-tsa
• AIM
• RDG
• molecular docking
• NLO

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

The authors gratefully acknowledge the financial support via PRFU project from The Algerian Ministry of Higher Education and Scientific Research, the Directorate General of Scientific Research and Technological Development (DGRSDT), and Abdelhamid Ibn Badis University of Mostaganem.