56332 20200221144326.0 doi 10.3390/ijms17071131 sideral 95653 ART-2016-95653 eng De Julián-Ortiz, J.V. Molecular rearrangement of an Aza-Scorpiand macrocycle induced by pH: A computational study 2016 Access copy available to the general public Unrestricted 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. info:eu-repo/grantAgreement/ES/MINECO/Consolider-Ingenio/CSD-2010-00065 info:eu-repo/grantAgreement/ES/MINECO/CTQ2013-48917-C3-1-P info:eu-repo/semantics/openAccess by http://creativecommons.org/licenses/by/3.0/es/ 3.226 2016 CHEMISTRY, MULTIDISCIPLINARY 54 / 166 = 0.325 2016 Q2 T1 BIOCHEMISTRY & MOLECULAR BIOLOGY 116 / 287 = 0.404 2016 Q2 T2 1.235 2016 Medicine (miscellaneous) 2016 Q1 Physical and Theoretical Chemistry 2016 Q1 Computer Science Applications 2016 Q1 Inorganic Chemistry 2016 Q1 Spectroscopy 2016 Q1 Organic Chemistry 2016 Q1 Molecular Biology 2016 Q2 Catalysis 2016 Q2 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Verdejo, B. (orcid)0000-0001-5823-7965 Polo, V. Universidad de Zaragoza Besalú, E. García-España, E. 2012 755 Universidad de Zaragoza Dpto. Química Física Área Química Física 17, 7 (2016), [9 pp.] Int. j. mol. sci. International Journal of Molecular Sciences 1661-6596 949734 http://zaguan.unizar.es/record/56332/files/texto_completo.pdf Versión publicada 103564 http://zaguan.unizar.es/record/56332/files/texto_completo.jpg?subformat=icon icon Versión publicada oai:zaguan.unizar.es:56332 articulos driver 2020-02-21-13:44:07 ARTICLE