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:
Article
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

Internet

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

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