Azo-methoxy-calix[4]arene complexes with metal cations for chemical sensor applications: Characterization, QTAIM analyses and dispersion-corrected DFT- computations.

B Gassoumi, M Echabaane, F E Ben Mohamed, L Nouar, F Madi, A Karayel, H Ghalla, M E Castro, F J Melendez, S Özkınalı, A Rouis, R Ben Chaabane

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2021;264():120242

PMID: 34358783

Full Text on Elsevier Science View on PubMed

Abstract

In this work, the structures, quantum chemical descriptors, morphologic characterization of the azo-methoxy-calix[4]arene were investigated. The analyses and interpretation of the theoretical and the experimental IR spectroscopy results for the corresponding compounds was performed. The complexation of the azo-methoxy-calix[4]arene with Zn,Hg , Cu , Co, Ni , Pb and Cdmetal cations has been calculated by the dispersion corrected density functional theory (DFT-D3). The values of the interaction energies show that the specific molecule is more selective to the Cu cation. The study of the reactivity parameters confirms that the azo-methoxy-calix[4]arene molecule is more reactive and sensitive to the Cu cation than that Co and Cd. In addition, the investigation of the electrophilic and nucleophilic sites has been studied by the molecular electrostatic potential (MEP) analysis. The Hirshfeld surface (HS) analysis of the azo-methoxy-calix[4]arene-Cu interaction have been used to understand the Cu⋯hydrogen-bond donors formed between the cation and the specific compound. The Quantum Theory of Atoms in Molecules (QTAIM) via Non covalent Interaction (NCI) analysis was carried out to demonstrate the nature, the type and the strength of the interaction formed between the Cu cation and the two symmetrical ligands and the cavity. Finally, the chemical sensor properties based on the Si/SiO/SiN/Azo-methoxy-calix[4]arene for detection of Cu cation were studied. Sensing performances are determined with a linear range from 10 to 10 M. The Si/SiO/SiN/azo-methoxy-calix[4]arene structure is a promoter to have a good performance sensor.

Address: Laboratory of Advanced Materials and Interfaces (LIMA), University of Monastir, Faculty of Science of Monastir,Avenue of Environnment, 5000 Monastir, Tunisia. Electronic address: [email protected].; Laboratory of Advanced Materials and Interfaces (LIMA), University of Monastir, Faculty of Science of Monastir,Avenue of Environnment, 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.; Department of Physics, Faculty of Arts and Sciences of AlMikhwah, Al-BAHA University, Al Baha, Saudi Arabia.; Computational Chemistry and Nanostructures Laboratory, Department of Science matter, faculty of mathematics, computer science and material sciences, University on May 08, 1945, Guelma, Algeria. Electronic address: [email protected].; Computational Chemistry and Nanostructures Laboratory, Department of Science matter, faculty of mathematics, computer science and material sciences, University on May 08, 1945, Guelma, Algeria.; Department of Physics, Faculty of Arts and Sciences, Hitit University, Çorum, Turkey.; Quantum and Statistical Physics Laboratory, Faculty of Science, University of Monastir, 5079 Monastir, Tunisia.; 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.; 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, Puebla, Mexico.; Department of Chemistry, Faculty of Arts and Sciences, Hitit University, Çorum, Turkey.; Laboratory of Advanced Materials and Interfaces (LIMA), University of Monastir, Faculty of Science of Monastir,Avenue of Environnment, 5000 Monastir, Tunisia.; Laboratory of Advanced Materials and Interfaces (LIMA), University of Monastir, Faculty of Science of Monastir,Avenue of Environnment, 5000 Monastir, Tunisia. Electronic address: [email protected].

DOI: 10.1016/j.saa.2021.120242

Link outs

Subscription / membership required

Full Text Sources:

https://linkinghub.elsevier.com/retrieve/pii/S1386...

MeSH Terms: Calixarenes, Cations, Phenols, Quantum Theory, Silicon Dioxide