Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/319700
Type: Artigo de periódico
Title: Interaction Between Apocynin Dimer And Cyclodextrin [interação Entre O Dímero De Apocinina E Ciclodextrina]
Abstract: In this work, it was studied the process of interaction between the Apocynin Dimer (DiApocynin - DiApo) and α, β or γ Cyclodextrin (CD). All processes were described considering the translational and rotational movements. The translational movement was considered along the z-axis followed by simultaneous rotational (circular) movements (from 0 to 360° in intervals of 1.0°) of the Apocynin Dimer around its center of mass. It were generated molecular structures in these processes and the calculations concerning the conformational analysis of α, β and γ-CD···DiApo were carried out using the PM3 semiempirical methodology. To the most stable molecular structures to α, β, γ-CD, according to statistical thermodynamic analysis, were obtained the interaction energies of -5,251; -63,012 e -65,637 kJ.mol-1 at ONIOM2(B3LYP/6-31G(d):PM3) level of theory, respectively.
Editor: Secretaria Regional do Rio de Janeiro da Sociedade Brasileira de Quimica
Rights: aberto
Identifier DOI: 10.5935/1984-6835.20160031
Address: https://www.scopus.com/inward/record.uri?eid=2-s2.0-84966290009&partnerID=40&md5=3745dd914b24e8533b26dc2178d347e9
Date Issue: 2016
Appears in Collections:Unicamp - Artigos e Outros Documentos

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