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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier
2020
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| 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 |