{"id":88419,"date":"2018-03-10T00:13:25","date_gmt":"2018-03-10T00:13:25","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/estudi-teoric-de-reaccions-dainteres-en-quimica-atmosferica-mecanismes-de-reaccio-i-eines-per-a-la-cerca-daestats-de-transicio\/"},"modified":"2018-03-10T00:13:25","modified_gmt":"2018-03-10T00:13:25","slug":"estudi-teoric-de-reaccions-dainteres-en-quimica-atmosferica-mecanismes-de-reaccio-i-eines-per-a-la-cerca-daestats-de-transicio","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/quimica\/estudi-teoric-de-reaccions-dainteres-en-quimica-atmosferica-mecanismes-de-reaccio-i-eines-per-a-la-cerca-daestats-de-transicio\/","title":{"rendered":"Estudi teoric de reaccions d\u00c2\u00bfinteres en quimica atmosferica: mecanismes de reaccio i eines per a la cerca d\u00c2\u00bfestats de transicio"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Ramon Crehuet Simon <\/strong><\/h2>\n<p>El estudio te\u00f3rico de reacciones de quimica atmosferica responde a la necesidad de entender los mecanismos de reacci\u00f3n de diferente contaminantes de forma detallada, complementando asi los resultados experimentales. En esta tesis se estudian diferentes procesos ligados a la ozonolisis. Se estudian las etapas iniciales de la ozonolisis de dobles i triples enlaces, y para el primer caso todo el proceso de descomposicion. Esta descomposici\u00f3n pasa por ls intermedios de criegee,uno de los cuales es el \u00f3xido de carbonilo. esta especie tiene un papel importante en quimica atmosferica, aunque es muy dificil de detectar. Se ha estudiado la reactividad frente a dobles enlaces, formaldehido y agua. El estudio frente a dobles enlaces se ha extendido tambien al de sus is\u00f3meros: dioxirano i bisoximetileno. De esta manera se ha conseguido encontrar unos patrones de reaccion comunes para estas especies y ver las analogias y diferencias con la reactividad del ozono. La necesitad de localizar muchos estados de transicion tambien ha motivado la busqueda de herramientas que permitiesen hacer esa busqueda mas automatica. En este aspecto, se han desarrollado dos metodos, uno basado en la modelizaci\u00f3n de energias potenciales y el otro basado en un camino de reaccion ascendete desde reactivos sobre una superficie de potencial reducida. Ambos metodos han sido aplicados a problemas analiticos sencillos y a problemas quimicos mas complejos, dando resultados satisfactorios.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Estudi teoric de reaccions d\u00c2\u00bfinteres en quimica atmosferica: mecanismes de reaccio i eines per a la cerca d\u00c2\u00bfestats de transicio<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Estudi teoric de reaccions d\u00c2\u00bfinteres en quimica atmosferica: mecanismes de reaccio i eines per a la cerca d\u00c2\u00bfestats de transicio <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Ramon Crehuet Simon <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Barcelona<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 15\/01\/2001<\/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> Anglada Rull Josep M.<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Santiago Olivella nello <\/li>\n<li>ignacio Nebot gil (vocal)<\/li>\n<li>josep Mar\u00eda Lluch l\u00f3pez (vocal)<\/li>\n<li>Mar\u00eda  del mar Reguero de la poza (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Ramon Crehuet Simon El estudio te\u00f3rico de reacciones de quimica atmosferica responde a la necesidad de entender [&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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