{"id":63541,"date":"2018-03-09T22:51:29","date_gmt":"2018-03-09T22:51:29","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/molecular-modelling-of-switchable-2rotaxanes\/"},"modified":"2018-03-09T22:51:29","modified_gmt":"2018-03-09T22:51:29","slug":"molecular-modelling-of-switchable-2rotaxanes","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/estereoquimica-y-analisis-conformacional\/molecular-modelling-of-switchable-2rotaxanes\/","title":{"rendered":"Molecular modelling of switchable [2]rotaxanes"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Javier P\u00e9rez Mir\u00f3n <\/strong><\/h2>\n<p>En esta tesis se ha desarrollado y utilizado una potente estrategia computacional para el estudio, tanto estructural, din\u00e1mico como energ\u00e9tico,  de nuevos [2]rotaxanos que fueron sintetizados y caracterizados experimentalmente por el grupo de investigaci\u00f3n colaborador del profesor donald fitzmaurice de la university college dublin, en irlanda. Como etapa preliminar, se estudiaron unos pseudorotaxanos formados por las mismas estaciones que  presentaban los nuevos [2]rotaxanos. Se modeliz\u00f3 el comportamiento de pseudorotaxanos en diferentes disolventes (acetonitrilo y metanol) y con la presencia de dos tipos de contraiones (el ani\u00f3n hexafluorofosfato y el ani\u00f3n bromuro).  se quer\u00eda profundizar en el conocimiento de las interacciones entre el macrociclo y las estaciones. En esta direcci\u00f3n, se determinaron las energ\u00edas de complejaci\u00f3n de los complejos estaci\u00f3n-macrociclo y tambi\u00e9n la variaci\u00f3n energ\u00e9tica seg\u00fan la posici\u00f3n del macrociclo respecto el eje del pseudorotaxano. Los resultados<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Molecular modelling of switchable [2]rotaxanes<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Molecular modelling of switchable [2]rotaxanes <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Javier P\u00e9rez Mir\u00f3n <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Aut\u00f3noma de barcelona<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 14\/03\/2008<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<h3>Direcci\u00f3n y tribunal<\/h3>\n<ul>\n<li><strong>Director de la tesis<\/strong>\n<ul>\n<li>Carlos Jaime Cardiel<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: jose Elguero bertolini <\/li>\n<li>Francisco Javier Luque garriga (vocal)<\/li>\n<li>Juan  Jes\u00fas Perez gonzalez (vocal)<\/li>\n<li>Mar\u00eda isabel Rozas hernando (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Javier P\u00e9rez Mir\u00f3n En esta tesis se ha desarrollado y utilizado una potente estrategia computacional para el [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"default","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center 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