Stability, spectroscopic, electrochemistry and QTAIM analysis of Cu-Znn−1On clusters for glucose sensing application: A study on theoretical and experimental insights
B. Gassoumi,
N. Aouled Dlala,
M. Echabaane,
A. Karayel,
S. Özkınalı,
M.E. Castro,
F.J. Melendez,
H. Ghalla,
L. Nouar,
F. Madi,
R. Ben. Chaabane
Affiliations
B. Gassoumi
Laboratory of Advanced Materials and Interfaces (LIMA), University of Monastir, Faculty of Science of Monastir, Avenue of Environment, 5000 Monastir, Tunisia; Corresponding author.
N. Aouled Dlala
Quantum and Statistical Physics Laboratory, Faculty of Sciences, University of Monastir, 5079 Monastir, Tunisia
M. Echabaane
Laboratory of Advanced Materials and Interfaces (LIMA), University of Monastir, Faculty of Science of Monastir, Avenue of Environment, 5000 Monastir, Tunisia; NANOMISENE Lab, LR16CRMN01, Centre for Research on Microelectronics and Nanotechnology CRMN of Technopark of Sousse, B.P. 334, Sahloul, 4034 Sousse, Tunisia
A. Karayel
Department of Physics, Faculty of Arts and Sciences, Hitit University, Çorum, Turkey; Corresponding author.
S. Özkınalı
Department of Chemistry, Faculty of Arts and Sciences, Hitit University, Çorum, Turkey
M.E. Castro
Centro de Química del Instituto de Ciencias, Benemérita Universidad Autónoma de Puebla, 18 sur y Av. San, Claudio, Col. San Manuel Puebla C. P. 72570, Mexico
F.J. Melendez
Lab. de Química Teórica, Centro de Investigación, Depto. de Fisicoquímica, Facultad de Ciencias Químicas, Benemérita Universidad Autónoma de Puebla, Edif. FCQ10, 22 Sur y San Claudio, Ciudad Universitaria, Col. San Manuel, C.P 72570, Puebla, Mexico
H. Ghalla
Quantum and Statistical Physics Laboratory, Faculty of Sciences, University of Monastir, 5079 Monastir, Tunisia
L. Nouar
Laboratory of Computational Chemistry and Nanostructures, Department of Material Sciences, Faculty of Mathematical, Informatics and Material Sciences, University of 8 May 1945, Guelma, Algeria
F. Madi
Laboratory of Computational Chemistry and Nanostructures, Department of Material Sciences, Faculty of Mathematical, Informatics and Material Sciences, University of 8 May 1945, Guelma, Algeria
R. Ben. Chaabane
Laboratory of Advanced Materials and Interfaces (LIMA), University of Monastir, Faculty of Science of Monastir, Avenue of Environment, 5000 Monastir, Tunisia; Corresponding author.
Clusters of (ZnO)n (n = 2–4) have been shown to play a central role in the detection of glucose entity based on the existence of photo-induced electrons (PE), which facilitates the interaction between (ZnO)n clusters and glucose entity guests. The electrochemistry experiment has confirmed the detection of glucose by the title clusters. The optimization, energetic parameters, and vibrational frequency calculations have indicated that the Cu-Znn−1On-glucose are more stable than the (ZnO)n-glucose complexes. It has been demonstrated that the Cu doping enhanced the chemical behavior of the clusters and formed a high intramolecular charge transfer (ICT) in the system. The glucose sensing by all the forms of Cu-Znn−1On clusters showed that the Cu–Zn3O4, Cu-Wurtzite, and Cu-Rocksalt clusters are the most suitable for adsorbing the glucose guest. The HOMO/LUMO iso-surfaces of the complexes showed that the electron concentrations are localized in the d orbitals and mainly in the form of the d10 orbitals around Zn atoms. The molecular electrostatic potential (MEP) has clearly indicated that a high charge transfer occurs between the copper and the oxygen atoms, which facilitate the adsorption of glucose. The reactivity parameters also indicated that the Wurtzite-glucose complex has a high electrophilicity index (ω), which means a good acceptor behavior to interact with glucose. Additionally, the bond between the (ZnO)n clusters and the glucose polar element has been studied in detail by using QTAIM theory. Finally, the theoretical and experimental studies prove that the Cu-Znn−1On clusters are very suitable and competent compounds for detecting glucose.
