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Int. J. Mol. Sci. 2016, 17(7), 1131; doi:10.3390/ijms17071131

Molecular Rearrangement of an Aza-Scorpiand Macrocycle Induced by pH: A Computational Study

1
ProtoQSAR SL, Parc Científic, 46980 Paterna, València, Spain
2
Departament de Química Física, Facultat de Farmàcia, Universitat de València, Av V. Andrés Estellés 0, 46100 Burjassot, València, Spain
3
Institut de Ciència Molecular, Universitat de València, 46980 Paterna, València, Spain
4
Departamento de Química Física, Universidad de Zaragoza, 50009 Zaragoza, Spain
5
Institut de Química Computacional i Catàlisi, Universitat de Girona, 17003 Girona, Spain
A preliminary version of this article can be seen in: Proceedings of the MOL2NET, 5–15 December 2015; Sciforum Electronic Conference Series, Volume 1, 2015, a015; doi:10.3390/MOL2NET-1-a015.
*
Author to whom correspondence should be addressed.
Academic Editor: Humberto González-Díaz
Received: 1 May 2016 / Revised: 30 June 2016 / Accepted: 7 July 2016 / Published: 14 July 2016
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Abstract

Rearrangements and their control are a hot topic in supramolecular chemistry due to the possibilities that these phenomena open in the design of synthetic receptors and molecular machines. Macrocycle aza-scorpiands constitute an interesting system that can reorganize their spatial structure depending on pH variations or the presence of metal cations. In this study, the relative stabilities of these conformations were predicted computationally by semi-empirical and density functional theory approximations, and the reorganization from closed to open conformations was simulated by using the Monte Carlo multiple minimum method. View Full-Text
Keywords: pH controlled; supramolecular chemistry; synthetic receptors; aza-scorpiands; semi-empirical; Density Functional Theory; Monte Carlo Multiple Minimum pH controlled; supramolecular chemistry; synthetic receptors; aza-scorpiands; semi-empirical; Density Functional Theory; Monte Carlo Multiple Minimum
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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De Julián-Ortiz, J.V.; Verdejo, B.; Polo, V.; Besalú, E.; García-España, E. Molecular Rearrangement of an Aza-Scorpiand Macrocycle Induced by pH: A Computational Study. Int. J. Mol. Sci. 2016, 17, 1131.

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