title: Molecular Rearrangement of an Aza-Scorpiand Macrocycle Induced by pH: A Computational Study.
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.
authors.affiliation: ProtoQSAR SL, Parc Cient&#237;ﬁc, 46980 Paterna, Val&#232;ncia, Spain. jejuor@uv.es.|Departament de Qu&#237;mica F&#237;sica, Facultat de Farm&#224;cia, Universitat de Val&#232;ncia, Av V. Andr&#233;s Estell&#233;s 0, 46100 Burjassot, Val&#232;ncia, Spain. jejuor@uv.es.
authors.forename: Jesus Vicente
authors.initials: JV
authors.lastname: De Julián-Ortiz
authors.affiliation: Institut de Ci&#232;ncia Molecular, Universitat de Val&#232;ncia, 46980 Paterna, Val&#232;ncia, Spain. begona.verdejo@uv.es.
authors.forename: Begoña
authors.initials: B
authors.lastname: Verdejo
authors.affiliation: Departamento de Qu&#237;mica F&#237;sica, Universidad de Zaragoza, 50009 Zaragoza, Spain. vipolo@unizar.es.
authors.forename: Víctor
authors.initials: V
authors.lastname: Polo
authors.affiliation: Institut de Qu&#237;mica Computacional i Cat&#224;lisi, Universitat de Girona, 17003 Girona, Spain. emili.besalu@udg.edu.
authors.forename: Emili
authors.initials: E
authors.lastname: Besalú
authors.affiliation: Institut de Ci&#232;ncia Molecular, Universitat de Val&#232;ncia, 46980 Paterna, Val&#232;ncia, Spain.
authors.forename: Enrique
authors.initials: E
authors.lastname: García-España
mesh_terms: D001372:Aza Compounds / Q000737:chemistry*; D019295:Computational Biology; D006863:Hydrogen-Ion Concentration; D047028:Macrocyclic Compounds / Q000737:chemistry*; D008958:Models, Molecular; D009010:Monte Carlo Method; D011789:Quantum Theory
chemical_list: D001372:Aza Compounds; D047028:Macrocyclic Compounds
keywords: Density Functional Theory; Monte Carlo Multiple Minimum; aza-scorpiands; pH controlled; semi-empirical; supramolecular chemistry; synthetic receptors