Universidad de Zaragoza Repository

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)

You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use.

0
Exportado de SIDERAL (2016-09-14-10:13:08)

Este artículo se encuentra en las siguientes colecciones:
Articles > Artículos por área > Química Física

Visitas