Molecular rearrangement of an Aza-Scorpiand macrocycle induced by pH: A computational study

De Julián-Ortiz, J. V.; Besalú, E.; Polo Ortiz, Victoriano; Verdejo, B.; García-España, E.

doi:10.3390/ijms17071131

Molecular rearrangement of an Aza-Scorpiand macrocycle induced by pH: A computational study

De Julián-Ortiz, J. V. ; Verdejo, B. ; Polo Ortiz, Victoriano (Universidad de Zaragoza) ; Besalú, E. ; García-España, E.

Resumen: 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.
Idioma: Inglés
DOI: 10.3390/ijms17071131
Año: 2016
Publicado en: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES 17, 7 (2016), [9 pp.]
ISSN: 1661-6596
Financiación: info:eu-repo/grantAgreement/ES/MINECO/Consolider-Ingenio/CSD-2010-00065
Financiación: info:eu-repo/grantAgreement/ES/MINECO/CTQ2013-48917-C3-1-P
Tipo y forma: Article (Published version)
Área (Departamento): Química Física (Departamento de Química Física)
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Molecular rearrangement of an Aza-Scorpiand macrocycle induced by pH: A computational study