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URI permanente para esta coleçãohttps://locus.ufv.br/handle/123456789/11800
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Item Theoretical investigation on the molecular inclusion process of prilocaine into p-sulfonic acid calix[6]arene(Chemical Physics Letters, 2016-02-16) 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.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.