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A theoretical study of the global and local electrophilicity, nucleophilicity, polarizability and QTAIM theory for calix[4]arene-gas interaction

The calix[4]arene molecule, abbreviated as CX[4], is known by the four phenolic groups and a hydrophobic cavity able to enclose small molecules. The interactions between CX[4] and NO(3,) NO(2), CO(2), and N(2) gas molecules have been studied. These guest species are placed inside and outside the cav...

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Detalles Bibliográficos
Autores principales: Gassoumi, B., Ghalla, H., Chaabane, R. Ben.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7399128/
https://www.ncbi.nlm.nih.gov/pubmed/32775724
http://dx.doi.org/10.1016/j.heliyon.2020.e04554
Descripción
Sumario:The calix[4]arene molecule, abbreviated as CX[4], is known by the four phenolic groups and a hydrophobic cavity able to enclose small molecules. The interactions between CX[4] and NO(3,) NO(2), CO(2), and N(2) gas molecules have been studied. These guest species are placed inside and outside the cavity of the host molecule CX[4]. The formation of H-bonding has been deeply discussed based on the infrared spectrum and the polarizability analysis. Global and local indices have been calculated for a series of gas (NO(3,) NO(2), CO(2) and N(2)) in interaction with the CX[4] molecule to explain the electrophilic or nucleophilic activations in endo-vs. exo-cavity interaction zone. As expected, there is a correlation between the proposed global electrophilicity and global nucleophilicity together for an explanation of the chemo-selectivity region. Finally, the topological parameter analyses of the host-guests interactions have been estimated by using DFT calculations.