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Título: | Inclusion process of tetracycline in β and γ-cyclodextrins: a theoretical investigation |
Palavras-chave: | Tetracycline Density functional theory Tetraciclina Teoria funcional da densidade |
Data do documento: | 17-Abr-2015 |
Editor: | Elsevier |
Citação: | COSTA, M. A. S. et al. Inclusion process of tetracycline in β and γ-cyclodextrins: a theoretical investigation. Chemical Physics Letters, Amsterdam, v. 626, p. 80-85, 17 Apr. 2015. |
Resumo: | The present Letter reports results from a comprehensive theoretical analysis of the inclusion process involving the tetracycline (TC) by β and γ-cyclodextrin (CD). Structure and stabilization energies were calculated, both in gas phase and aqueous solution, using a sequential methodology based on semiempirical and density functional theory (DFT) calculations. By the results, a qualitative structure–property relationship could be established with two main structural features being relevant for inclusion complex stabilization: (i) the depth of inclusion, which favors the hydrophobic contact inside the cavity of CDs and (ii) the hydrogen bonds established between guest and host molecules. |
URI: | http://www.sciencedirect.com/science/article/pii/S0009261415001694 http://repositorio.ufla.br/jspui/handle/1/15208 |
Aparece nas coleções: | DQI - Artigos publicados em periódicos |
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