Authors: Amirat S., Madi F., Bououdina M., Gheid A., Zaboub A., Nouar L., Merdes R.
Author Affiliations: Amirat, S., Laboratory of Applied Chemistry, Department of Material Sciences, Faculty of Mathematical, Informatics and Material Sciences, University of 08 Mai 1945, Guelma, Algeria; Madi, F., Laboratory of Computational Chemistry and Nanostructures, Department of Material Sciences, Faculty of Mathematical, Informatics and Material Sciences, University of 08 Mai 1945, Guelma, Algeria; Bououdina, M., Department of Physics, College of Science, University of Bahrain, PO Box 32038, Bahrain; Gheid, A., Laboratory of Water and Environmental Sciences, Messadia Med Cherif University, Souk Ahras, Algeria; Zaboub, A., Laboratory of Applied Chemistry, Department of Material Sciences, Faculty of Mathematical, Informatics and Material Sciences, University of 08 Mai 1945, Guelma, Algeria; Nouar, L., Laboratory of Computational Chemistry and Nanostructures, Department of Material Sciences, Faculty of Mathematical, Informatics and Material Sciences, University of 08 Mai 1945, Guelma, Algeria; Merdes, R., Laboratory of Applied Chemistry, Department of Material Sciences, Faculty of Mathematical, Informatics and Material Sciences, University of 08 Mai 1945, Guelma, Algeria
Publication Date: 2019
In this research work, the charge transfer complex of 2,2′-bipyridine with picric acid a 1:1 stoichiometry has been investigated by using quantum chemical calculations B3LYP/6-311++G(d, p), CAM- B3LYP/6-311++G(d, p), PBE0/6-311++G(d, p) and M06-2X/6-311++G(d, p) level of theory. Binding energies (Δ E int, Δ H int and Δ G int), reactivity descriptors, HOMO and LUMO orbitals, TD-DFT, NBO and QTAIM analysis have been determined. The results demonstrate that the complex formation is energetically favorable in vacuum and in chloroform. Furthermore, TD-DFT, NBO and QTAIM analysis suggest that a charge transfer occurs by the establishment of H-bond interaction essentially between O(8) of the picric acid and H(19) of 2,2′-bipyridine. © 2019 IOP Publishing Ltd.
Eshan2020-11-28T18:19:12+00:00
