{"id":74218,"date":"2018-03-09T23:19:15","date_gmt":"2018-03-09T23:19:15","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/calculo-teorico-de-constantes-de-acoplamiento-en-rmn\/"},"modified":"2018-03-09T23:19:15","modified_gmt":"2018-03-09T23:19:15","slug":"calculo-teorico-de-constantes-de-acoplamiento-en-rmn","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/fisica\/calculo-teorico-de-constantes-de-acoplamiento-en-rmn\/","title":{"rendered":"C\u00e1lculo te\u00f3rico de constantes de acoplamiento en rmn"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Jorge Casanueva Sol\u00f3rzano <\/strong><\/h2>\n<p>Se han desarrollado metodolog\u00edas para predecir constantes de acoplamiento esp\u00edn-esp\u00edn (j) en resonancia magn\u00e9t\u00edca nuclear (rmn) con bastante exact\u00edtud a partir de c\u00e1lculos te\u00f3ricos min\u00edmizando el coste computacional.  para mol\u00e9culas peque\u00f1as se han calculado las constantes de acoplamiento sin perdida apreciable de exactitud usando la base de funciones bs2 y un m\u00e9todo aditivo desarrollado para el m\u00e9todo de campo autoconsistente ulticonfiguracional (mcscf). La base bs2 se ha desarrollado  espec\u00edfica mente para poder calcular constantes de acoplamiento entre los \u00e1tomos de carbono, nitr\u00f3geno, oxigeno, fluor e hidr\u00f3geno. El m\u00e9todo aditivo permite estimar la contribuci\u00f3n de la correlaci\u00f3n electr\u00f3nica total a partir de distintas contribuciones.  las contribuciones vibracionales son del mismo orden de magnitud que las diferencias entre las constantes de acoplamiento experimentales y las constantes de acoplamiento calculadas para la geometr\u00eda molecular de equilibrio. Su inclusi\u00f3n en los c\u00e1lculos mejora, en general, el acuerdo entre los acoplamientos calculados y los experimentales pero las desviaciones siguen siendo mayores que los errores experimentales.  para mol\u00e9culas de inter\u00e9s pr\u00e1ctico se ha desarrollado una metodolog\u00eda para la predicci\u00f3n de las constantes de acoplamiento vecinales prot\u00f3n-prot\u00f3n con bastante exactitud a partir de c\u00e1lculos de la teor\u00eda del funcional de la densidad (dft) usando el funcional b3l yp y optimizando una base de  funciones bhh adecuada para el c\u00e1lculo de constantes de acoplamiento entre protones. Para un conjunto de 163 acoplamientos procedentes de etanos sustituidos y de derivados del ciclohexano, norbornano y ciclopropano la desviaci\u00f3n entre los valores calculados y experimentales es de 0.2  hz.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>C\u00e1lculo te\u00f3rico de constantes de acoplamiento en rmn<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 C\u00e1lculo te\u00f3rico de constantes de acoplamiento en rmn <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Jorge Casanueva Sol\u00f3rzano <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Aut\u00f3noma de Madrid<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 30\/05\/2005<\/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>Ernesto D\u00edez Villanueva<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: manuel Rico sarompas <\/li>\n<li>\u00e1ngel Esteban elum (vocal)<\/li>\n<li>Francisco Javier Sardina l\u00f3pez (vocal)<\/li>\n<li>raquel Navarro delgado (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Jorge Casanueva Sol\u00f3rzano Se han desarrollado metodolog\u00edas para predecir constantes de acoplamiento esp\u00edn-esp\u00edn (j) en resonancia magn\u00e9t\u00edca [&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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