{"id":98395,"date":"2018-03-11T10:19:12","date_gmt":"2018-03-11T10:19:12","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/reacciones-de-adicion-eliminacion-de-complejos-organometalicos-y-o-agua-a-disulfuro-de-carbono-esteres-amidas-y-peptidos-un-estudio-teorico\/"},"modified":"2018-03-11T10:19:12","modified_gmt":"2018-03-11T10:19:12","slug":"reacciones-de-adicion-eliminacion-de-complejos-organometalicos-y-o-agua-a-disulfuro-de-carbono-esteres-amidas-y-peptidos-un-estudio-teorico","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/mecanismos-de-las-reacciones-organicas\/reacciones-de-adicion-eliminacion-de-complejos-organometalicos-y-o-agua-a-disulfuro-de-carbono-esteres-amidas-y-peptidos-un-estudio-teorico\/","title":{"rendered":"Reacciones de adici\u00f3n-eliminaci\u00f3n de complejos organomet\u00e1licos y\/o agua a disulfuro de carbono, \u00e9steres, amidas y p\u00e9ptidos: un estudio te\u00f3rico"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Violeta Yeguas Garc\u00eda <\/strong><\/h2>\n<p>En esta tesis se han tratado, por medio de los m\u00e9todos de la qu\u00edmica computacional, tres tipos importantes de procesos de adici\u00f3n-eliminaci\u00f3n a enlaces dobles carbono-hetero\u00e1tomo: 1) reacci\u00f3n de hidroxocomplejos carbon\u00edlicos de mo y re con disulfuro de carbono, \u00e9steres y amidas; 2) hidr\u00f3lisis de oligop\u00e9ptidos promovida por un complejo acuoso de pd(ii); 3) hidr\u00f3lisis de un \u00e9ster en presencia de beta-ciclodextrina.   para todos los casos abordados se ha llevado a cabo un estudio mecan\u00edstico utilizando m\u00e9todos de la teor\u00eda del funcional de la densidad (b3lyp, b1b95, b3pw91, m05, tps, tpssh, pbe) y tambi\u00e9n, en alg\u00fan caso concreto, m\u00e9todos ab initio de la teor\u00eda de la estructura electr\u00f3nica (ri-mp2). Estos m\u00e9todos se combinaron con bases split-valence de calidad doble-zeta (6-31+g, 6-31+g(d,p) y aug-cc-pvdz) y triple-zeta (def2-tzvp y def2-tzvpp) y potenciales efectivos de core relativistas para los metales (lan y sdd). La influencia del disolvente se ha tenido en cuenta mediante metodolog\u00edas h\u00edbridas continuas (pcm\/uahf, cosmo) o bien mediante metodolog\u00edas h\u00edbridas discretas (qm\/mm). El tratamiento de las propiedades din\u00e1micas de los sistemas de estudio se llev\u00f3 a cabo, en los casos en los que fue preciso, mediante simulaciones cl\u00e1sicas de dm.  las conclusiones obtenidas permiten una adecuada racionalizaci\u00f3n de los resultados experimentales disponibles y, mientras que en los tipos de procesos 1) y 2) la informaci\u00f3n obtenida puede servir como gu\u00eda para el dise\u00f1o de procesos de adici\u00f3n-eliminaci\u00f3n m\u00e1s eficientes, la obtenida en el caso 3) es valiosa de cara a establecer un protocolo de actuaci\u00f3n para el tratamiento te\u00f3rico de los procesos en reactores moleculares.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Reacciones de adici\u00f3n-eliminaci\u00f3n de complejos organomet\u00e1licos y\/o agua a disulfuro de carbono, \u00e9steres, amidas y p\u00e9ptidos: un estudio te\u00f3rico<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Reacciones de adici\u00f3n-eliminaci\u00f3n de complejos organomet\u00e1licos y\/o agua a disulfuro de carbono, \u00e9steres, amidas y p\u00e9ptidos: un estudio te\u00f3rico <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Violeta Yeguas Garc\u00eda <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Oviedo<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 21\/12\/2009<\/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>Ram\u00f3n L\u00f3pez  Rodr\u00edguez<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Manuel felipe Ruiz l\u00f3pez <\/li>\n<li>enrique S\u00e1nchez marcos (vocal)<\/li>\n<li>julio Antonio P\u00e9rez mart\u00ednez (vocal)<\/li>\n<li>daniel Miguel san jos\u00e9 (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Violeta Yeguas Garc\u00eda En esta tesis se han tratado, por medio de los m\u00e9todos de la qu\u00edmica [&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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