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https://locus.ufv.br//handle/123456789/21356
Tipo: | Artigo |
Título: | Theoretical investigation on the molecular inclusion process of prilocaine into p-sulfonic acid calix[6]arene |
Autor(es): | Sousa, Sara M.R. de Fernandes, Sergio A. Almeida, Wagner B. De Guimarães, Luciana Abranches, Paula A.S. Varejão, Eduardo V.V. Nascimento Jr., Clebio S. |
Abstract: | 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. |
Palavras-chave: | Molecular inclusion process p-Sulfonic acid calix[6]arene |
Editor: | Chemical Physics Letters |
Tipo de Acesso: | Elsevier B.V. |
URI: | https://doi.org/10.1016/j.cplett.2016.01.022 http://www.locus.ufv.br/handle/123456789/21356 |
Data do documento: | 16-Fev-2016 |
Aparece nas coleções: | Artigos |
Arquivos associados a este item:
Arquivo | Descrição | Tamanho | Formato | |
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artigo.pdf Until 2100-12-31 | Texto completo | 717,03 kB | Adobe PDF | Visualizar/Abrir ACESSO RESTRITO |
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