{"id":38239,"date":"1998-10-06T00:00:00","date_gmt":"1998-10-06T00:00:00","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/transferencia-protonica-intramolecular-analisis-estructural-y-aproximaciones-al-estudio-dinamico\/"},"modified":"1998-10-06T00:00:00","modified_gmt":"1998-10-06T00:00:00","slug":"transferencia-protonica-intramolecular-analisis-estructural-y-aproximaciones-al-estudio-dinamico","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/fisica\/transferencia-protonica-intramolecular-analisis-estructural-y-aproximaciones-al-estudio-dinamico\/","title":{"rendered":"Transferencia protonica intramolecular. analisis estructural y aproximaciones al estudio dinamico."},"content":{"rendered":"<h2>Tesis doctoral de <strong> Antonio Fern\u00e1ndez Ramos <\/strong><\/h2>\n<p>En la presente tesis se analizan principalmente los procesos de transferencia prot\u00f3nica intramolecular (ani\u00f3n glicolato, ani\u00f3n hidrogenoxalato, malonaldehido y 9- hidroxifenalenona), aunque tambi\u00e9n se incluye un estudio din\u00e1mico acerca de la inversi\u00f3n en el radical oxiranilo y las reacciones competitivas de eliminaci\u00f3n y disociaci\u00f3n en el nitrito de metilo. En estos procesos est\u00e1 implicada una part\u00edcula ligera, por lo que se pone de manifiesto el efecto t\u00fanel que debe ser analizado con cierto detalle.  en concreto, se han utilizado la teor\u00eda variacional del estado de transici\u00f3n con correcciones semicl\u00e1sicas para t\u00fanel (vtst\/st) para evaluar las constantes de velocidad y el efecto cin\u00e9tico isot\u00f3pico (kie), as\u00ed como la aproximaci\u00f3n instanton para evaluar el desdoblamiento de niveles de vibraci\u00f3n.  en concreto, la teor\u00eda variacional con correcciones para tunel ha permitido conocer cuales son los factores que m\u00e1s influyen en el kie, observ\u00e1ndose que en las reacciones de transferencia los efectos variacionales son poco importantes, siendo las contribuciones m\u00e1s significativas las debidas a vibraci\u00f3n y en algunos casos aquellas debidas al efecto t\u00fanel. En el c\u00e1lculo de los desdoblamientos de los niveles de vibraci\u00f3n se realiz\u00f3 una comparaci\u00f3n entre la teor\u00eda vtst\/st y la aproximaci\u00f3n instanton, comprob\u00e1ndose que esta \u00faltima da mejores resultados en relaci\u00f3n con los valores experimentales.  esta mayor eficacia de la aproximaci\u00f3n instanton es debida a que, sin la evaluaci\u00f3n de ninguna trayectoria, siempre se obtiene el mejor compromiso entre un camino de reacci\u00f3n m\u00e1s corte y uno menos energ\u00e9tico.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Transferencia protonica intramolecular. analisis estructural y aproximaciones al estudio dinamico.<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Transferencia protonica intramolecular. analisis estructural y aproximaciones al estudio dinamico. <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Antonio Fern\u00e1ndez Ramos <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Santiago de compostela<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 10\/06\/1998<\/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>Miguel Angel Rios Fern\u00e1ndez<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Juan Bertr\u00e1n rusca <\/li>\n<li>willem Siebrand (vocal)<\/li>\n<li>zorka Smedarchina (vocal)<\/li>\n<li>ramon Leis fidalgo (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Antonio Fern\u00e1ndez Ramos En la presente tesis se analizan principalmente los procesos de transferencia prot\u00f3nica intramolecular (ani\u00f3n [&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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