000056332 001__ 56332
000056332 005__ 20161006102716.0
000056332 0247_ $$2doi$$a10.3390/ijms17071131
000056332 0248_ $$2sideral$$a95653
000056332 037__ $$aART-2016-95653
000056332 041__ $$aeng
000056332 100__ $$aDe Julián-Ortiz, J. V.
000056332 245__ $$aMolecular rearrangement of an Aza-Scorpiand macrocycle induced by pH: A computational study
000056332 260__ $$c2016
000056332 5060_ $$aAccess copy available to the general public$$fUnrestricted
000056332 5203_ $$aRearrangements 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.
000056332 536__ $$9info:eu-repo/grantAgreement/ES/MINECO/Consolider-Ingenio/CSD-2010-00065$$9info:eu-repo/grantAgreement/ES/MINECO/CTQ2013-48917-C3-1-P
000056332 540__ $$9info:eu-repo/semantics/openAccess$$aby$$uhttp://creativecommons.org/licenses/by/3.0/es/
000056332 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000056332 700__ $$aVerdejo, B.
000056332 700__ $$0(orcid)0000-0001-5823-7965$$aPolo Ortiz, Victoriano$$uUniversidad de Zaragoza
000056332 700__ $$aBesalú, E.
000056332 700__ $$aGarcía-España, E.
000056332 7102_ $$12012$$2755$$aUniversidad de Zaragoza$$bDepartamento de Química Física$$cQuímica Física
000056332 773__ $$g17, 7 (2016), [9 pp.]$$pInt. j. mol. sci.$$tINTERNATIONAL JOURNAL OF MOLECULAR SCIENCES$$x1661-6596
000056332 8564_ $$s949734$$uhttp://zaguan.unizar.es/record/56332/files/texto_completo.pdf$$yVersión publicada
000056332 8564_ $$s103564$$uhttp://zaguan.unizar.es/record/56332/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000056332 909CO $$ooai:zaguan.unizar.es:56332$$particulos$$pdriver
000056332 951__ $$a2016-09-14-10:13:08
000056332 980__ $$aARTICLE