{"id":107506,"date":"2018-03-11T10:31:54","date_gmt":"2018-03-11T10:31:54","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/secuencia-de-procesos-de-oxidacion-iniciada-en-el-aducto-dmsa%c2%b7oh-estudios-teoricos-basados-en-la-estructura-electronica-y-aportaciones-en-clave-de-dinamica-qua%c2%admica\/"},"modified":"2018-03-11T10:31:54","modified_gmt":"2018-03-11T10:31:54","slug":"secuencia-de-procesos-de-oxidacion-iniciada-en-el-aducto-dmsa%c2%b7oh-estudios-teoricos-basados-en-la-estructura-electronica-y-aportaciones-en-clave-de-dinamica-qua%c2%admica","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/quimica-fisica\/secuencia-de-procesos-de-oxidacion-iniciada-en-el-aducto-dmsa%c2%b7oh-estudios-teoricos-basados-en-la-estructura-electronica-y-aportaciones-en-clave-de-dinamica-qua%c2%admica\/","title":{"rendered":"Secuencia de procesos de oxidaci\u00f3n iniciada en el aducto dms\u00c2\u00b7oh: estudios te\u00f3ricos basados en la estructura electr\u00f3nica y aportaciones en clave de din\u00e1mica qu\u00edmica."},"content":{"rendered":"<h2>Tesis doctoral de <strong> Juan  Manuel Ram\u00edrez Anguita <\/strong><\/h2>\n<p>La qu\u00edmica te\u00f3rica y computacional, a trav\u00e9s de la din\u00e1mica de las reacciones qu\u00edmicas, se ha convertido en una disciplina capaz de ofrecer un enfoque complementario de la reacci\u00f3n qu\u00edmica. A lo largo de esta tesis doctoral han sido estudiadas bajo este prisma ciertas v\u00edas de reacci\u00f3n dentro del esquema de degradaci\u00f3n oxidativa del dms en la atm\u00f3sfera, centradas en la especie dms\u00c2\u00b7oh, y la reacci\u00f3n de cicloadici\u00f3n de la difenilcetena al ciclopentadieno.  la base en la que se sustenta el trabajo aqu\u00ed presentado es la descripci\u00f3n de la estructura electr\u00f3nica de las especies protagonistas de los procesos considerados. Esta base establece una primera criba que permite discriminar entre propuestas mecan\u00edsticas factibles y descartables cin\u00e9ticamente. M\u00e1s all\u00e1 de la caracterizaci\u00f3n electr\u00f3nica de los sistemas, por medio de las aproximaciones estad\u00edsticas a la din\u00e1mica de las reacciones (vtst combinada con la teor\u00eda ccus, principalmente) se ha conseguido la reproducci\u00f3n de constantes de velocidad para el proceso global entre el dms\u00c2\u00b7oh y el o2, as\u00ed como de las v\u00edas que lo conforman, adem\u00e1s de la reproducci\u00f3n de branching ratios para establecer la selectividad de la cicloadici\u00f3n anteriormente referida.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Secuencia de procesos de oxidaci\u00f3n iniciada en el aducto dms\u00c2\u00b7oh: estudios te\u00f3ricos basados en la estructura electr\u00f3nica y aportaciones en clave de din\u00e1mica qu\u00edmica.<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Secuencia de procesos de oxidaci\u00f3n iniciada en el aducto dms\u00c2\u00b7oh: estudios te\u00f3ricos basados en la estructura electr\u00f3nica y aportaciones en clave de din\u00e1mica qu\u00edmica. <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Juan  Manuel Ram\u00edrez Anguita <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Aut\u00f3noma de barcelona<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 22\/03\/2011<\/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>Angels Gonz\u00e1lez Lafont<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Antonio Aguilar navarro <\/li>\n<li>josep Mar\u00eda Anglada rull (vocal)<\/li>\n<li>  (vocal)<\/li>\n<li>  (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Juan Manuel Ram\u00edrez Anguita La qu\u00edmica te\u00f3rica y computacional, a trav\u00e9s de la din\u00e1mica de las reacciones [&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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