Molecular rearrangement of an Aza-Scorpiand macrocycle induced by pH: A computational study
dc.contributor.author
dc.date.accessioned
2016-11-07T09:32:24Z
dc.date.available
2016-11-07T09:32:24Z
dc.date.issued
2016-07-14
dc.identifier.issn
1661-6596
dc.identifier.uri
dc.description.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
dc.description.sponsorship
Financial support by the Spanish Ministerio de Economía y Competitividad (Projects CONSOLIDER INGENIO CSD-2010-00065 and CTQ2013-48917-C3-1-P), Generalitat Valenciana (Project PROMETEOII2015-002) is gratefully acknowledged. Emili Besalú acknowledges the Generalitat de Catalunya (Departament d'Innovació, Universitats i Empresa) for the financial support given to the QTMEM (Química Teòrica i Modelatge i Enginyeria Molecular) research group of the University of Girona (code 2014-SGR-1202)
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
MDPI (Multidisciplinary Digital Publishing Institute)
dc.relation
MICINN/PN 2010-2016/CSD2010-00065
AGAUR/2014-2017/2014SGR1202
dc.relation.isformatof
Reproducció digital del document publicat a: http://dx.doi.org/10.3390/ijms17071131
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© International Journal of Molecular Sciences, 2016, vol. 17, núm. 7, p. 1131
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Articles publicats (D-Q)
dc.rights
Attribution 4.0 Spain
dc.rights.uri
dc.subject
dc.title
Molecular rearrangement of an Aza-Scorpiand macrocycle induced by pH: A computational study
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.embargo.terms
Cap
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
025846
dc.contributor.funder