{"id":42809,"date":"2018-03-09T09:44:53","date_gmt":"2018-03-09T09:44:53","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/molecular-modelling-of-transition-metal-complexes-structure-and-reactivity\/"},"modified":"2018-03-09T09:44:53","modified_gmt":"2018-03-09T09:44:53","slug":"molecular-modelling-of-transition-metal-complexes-structure-and-reactivity","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/quimica\/molecular-modelling-of-transition-metal-complexes-structure-and-reactivity\/","title":{"rendered":"Molecular modelling of transition metal complexes structure and reactivity"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Gregori Ujaque P\u00e9rez <\/strong><\/h2>\n<p>El trabajo presentado en esta tesis consiste principalmente en la aplicaci\u00f3n del m\u00e9todo imomm (un m\u00e9todo que combina la mec\u00e1nica cu\u00e1ntica y la mec\u00e1nica molecular) al estudio de sistemas qu\u00edmicos donde se ven involucrados complejos de metales de transici\u00f3n. Por un lado se han realizado estudios de tipo estructural, en los cuales se analizan las causas de la interacciones ag\u00f3sticas que se encuentran en el complejo ir(h)2(p(t-bu)2ph)2 y en la familia de complejos mo(cor)s-s)(co)(pr3)2, y tambi\u00e9n se analizan la causas de las distorsiones geom\u00e9tricas que presentan en una serie de complejos de ir pentacoordinados. En todos ellos se comprueba que la introducci\u00f3n de los efectos est\u00e9ricos juega un papel fundamental en la explicaci\u00f3n de los hechos experimentales. Por otro lado se han realizado estudios de reactividad, concretamente sobre la reacci\u00f3n de dihidroxilaci\u00f3n enantioselectiva de olefinas con oso4. Para ello se ha llevado a cabo en primer lugar un estudio metodol\u00f3gico, en el cual se ha determinado cual es la base y el m\u00e9todo cu\u00e1ntico \u00f3ptimos para el estudio metodol\u00f3gico, en el cual se ha determinado cual es la base y el m\u00e9todo cu\u00e1ntico \u00f3ptimos para el estudio del sistema modelo, oso4 nh3 + c2h4 y se comprobado tambi\u00e9n que el m\u00e9todo imomm es un m\u00e9todo v\u00e1lido para el estudio del sistema real, (dhqd)2pydz.Oso4 + ch2=chph. una vez realizado esto, se ha procedido al estudio sobre el mecanismo de la reacci\u00f3n. El estudio sobre el sistema modelo ha permitido descartar uno de los dos mecanismos propuestos, concretamente el (2+2). El estudio sobre el sistema real ha pemitido por un lado la caracterizaci\u00f3n de un intermedio para el mecanismo (3+2) (que estaba propuesto experimentalmente), y por otro el an\u00e1lisis de cual se el origen de la enantioselectividad. en dichos an\u00e1lisis se demuestra que el origen de la enantioselectividad es debido a las interacciones atractivas entre los grupos arom\u00e1ticos de la olefina y del del c<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Molecular modelling of transition metal complexes structure and reactivity<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Molecular modelling of transition metal complexes structure and reactivity <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Gregori Ujaque P\u00e9rez <\/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\/1999<\/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>Agusti Lledos Falco<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: josep Mar\u00eda Lluch l\u00f3pez <\/li>\n<li>Carlos Jaime cardiel (vocal)<\/li>\n<li>Miguel \u00e1ngel Peric\u00ed\u00a0s brondo (vocal)<\/li>\n<li>tom\u00e1s Sordo gonz\u00e1lo (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Gregori Ujaque P\u00e9rez El trabajo presentado en esta tesis consiste principalmente en la aplicaci\u00f3n del m\u00e9todo imomm [&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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