Theoretical investigation on the molecular inclusion process of prilocaine into p-sulfonic acid calix[6]arene
The present letter reports, for the first time, results from a theoretical analysis of the inclusion process involving the prilocaine into the p-sulfonic acid calix[6]arene. Structure and stabilization energies were calculated, in both gas and aqueous phases, using a sequential methodology based on...
| Autores: | , , , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2016 |
| País: | Brasil |
| Institución: | Universidade Federal de Viçosa (UFV) |
| Repositorio: | LOCUS Repositório Institucional da UFV |
| Idioma: | inglés |
| OAI Identifier: | oai:locus.ufv.br:123456789/21356 |
| Acceso en línea: | https://doi.org/10.1016/j.cplett.2016.01.022 http://www.locus.ufv.br/handle/123456789/21356 |
| Access Level: | acceso abierto |
| Palabra clave: | Molecular inclusion process p-Sulfonic acid calix[6]arene |
| Sumario: | The present letter reports, for the first time, results from a theoretical analysis of the inclusion process involving the prilocaine into the p-sulfonic acid calix[6]arene. Structure and stabilization energies were calculated, in both gas and aqueous phases, using a sequential methodology based on semiempirical and Density Functional Theory (DFT) calculations. From the results, a qualitative structure property relationship could be established with some main structural features being relevant for inclusion complex stabilization: (i) the hydrogen bonds established between guest and host molecules, (ii) the dispersion effect and (iii) the inclusion mode of guest molecule into the host cavity. |
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