{"id":59491,"date":"2018-03-09T22:47:21","date_gmt":"2018-03-09T22:47:21","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/mecanismos-de-reaccion-fotoqua%c2%admicos-de-nitro-y-nitrosocompuestos-desde-las-aproximaciones-casscf-y-caspt2-relevancia-de-los-procesos-no-adiabaticos\/"},"modified":"2018-03-09T22:47:21","modified_gmt":"2018-03-09T22:47:21","slug":"mecanismos-de-reaccion-fotoqua%c2%admicos-de-nitro-y-nitrosocompuestos-desde-las-aproximaciones-casscf-y-caspt2-relevancia-de-los-procesos-no-adiabaticos","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/cinetica-quimica\/mecanismos-de-reaccion-fotoqua%c2%admicos-de-nitro-y-nitrosocompuestos-desde-las-aproximaciones-casscf-y-caspt2-relevancia-de-los-procesos-no-adiabaticos\/","title":{"rendered":"Mecanismos de reacci\u00f3n fotoqu\u00edmicos de nitro- y nitrosocompuestos desde las aproximaciones casscf y caspt2: relevancia de los procesos no adiab\u00e1ticos"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Daniel Pel\u00e1ez Ruiz <\/strong><\/h2>\n<p>Se ha abordado el estudio de los mecanismos de reacci\u00f3n fotoqu\u00edmicos de nitrometano, nitrosometano, nitramida, nitrosamida y nndimetilnitrosamina por m\u00e9todos quimicocu\u00e1nticos. para ello se han estudiado las superficies de energ\u00eda potencial implicadas, en t\u00e9rminos de transiciones verticales, puntos cr\u00edticos, en particular cruces entre superficies, productos de disociaci\u00f3n adiab\u00e1ticos y topolog\u00eda de las regiones relevantes. se ha seguido un m\u00e9todo de trabajo basado en las metodolog\u00edas casscf y caspt2. En este contexto se ha  observado que las interpolaciones lineales en coordenadas internas resultan de especial inter\u00e9s en la visualizaci\u00f3n de la topolog\u00eda de las hipersuperficies de energ\u00eda potencial. Se han contrastado las descripciones obtenidas mediante distintos m\u00e9todos mono- y multiconfiguracionales. resulta significativo que m\u00e9todos monoconfiguracionales de extendido uso dan lugar a predicciones err\u00f3neas de la reactividad de un  sistema en aquellas regiones de la superficie de energ\u00eda potencial en las que la funci\u00f3n de onda est\u00e1 descrita por m\u00e1s de una configuraci\u00f3n. Asimismo se ha comprobado que el funcional de la densidad electr\u00f3nica b3lyp no proporciona una descripci\u00f3n correcta de la disociaci\u00f3n homol\u00edtica de estos compuestos. este estudio constituye el primer ejemplo del efecto de rotura de simetr\u00eda inversa que implica un enlace heteronuclear.   se ha descrito un efecto topol\u00f3gico en que una intersecci\u00f3n c\u00f3nica conlleva una distorsi\u00f3n de las superficies implicadas.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Mecanismos de reacci\u00f3n fotoqu\u00edmicos de nitro- y nitrosocompuestos desde las aproximaciones casscf y caspt2: relevancia de los procesos no adiab\u00e1ticos<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Mecanismos de reacci\u00f3n fotoqu\u00edmicos de nitro- y nitrosocompuestos desde las aproximaciones casscf y caspt2: relevancia de los procesos no adiab\u00e1ticos <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Daniel Pel\u00e1ez Ruiz <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 M\u00e1laga<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 29\/06\/2007<\/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>Juan Soto Mart\u00edn<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Jes\u00fas Perez pe\u00f1a <\/li>\n<li> L\u00f3pez gonz\u00e1lez Juan  Jes\u00fas (vocal)<\/li>\n<li>stuart Christian althorpe (vocal)<\/li>\n<li>Luis Serrano andr\u00e9s (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Daniel Pel\u00e1ez Ruiz Se ha abordado el estudio de los mecanismos de reacci\u00f3n fotoqu\u00edmicos de nitrometano, nitrosometano, [&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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