{"id":84750,"date":"2018-03-10T00:09:08","date_gmt":"2018-03-10T00:09:08","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/estructura-molecular-de-pirazoles-nh-monociclicos-metodos-mecanocuanticos-y-cristalograficos-modos-de-empaquetamiento-cristalino\/"},"modified":"2018-03-10T00:09:08","modified_gmt":"2018-03-10T00:09:08","slug":"estructura-molecular-de-pirazoles-nh-monociclicos-metodos-mecanocuanticos-y-cristalograficos-modos-de-empaquetamiento-cristalino","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/quimica\/estructura-molecular-de-pirazoles-nh-monociclicos-metodos-mecanocuanticos-y-cristalograficos-modos-de-empaquetamiento-cristalino\/","title":{"rendered":"Estructura molecular de pirazoles-nh monociclicos: metodos mecanocuanticos y cristalograficos. modos de empaquetamiento cristalino."},"content":{"rendered":"<h2>Tesis doctoral de <strong>  Infantes San Mateo Lourdes <\/strong><\/h2>\n<p>En esta memoria de tesis doctoral se realiza el an\u00e1lisis de la estructura molecular y cristalina de un subconjunto de azoles; los pirazoles-monociclicos sin sustituyentes en el nitr\u00f3geno. El principal objetivo abarcado es la predicci\u00f3n de los modos de empaquetamiento.  para la realizaci\u00f3n de este trabajo hemos empleado dos metodolog\u00edas una cristalogr\u00e1fica y otra mecanocu\u00e1ntica.  en el estudio cristalogr\u00e1fico hemos llevado a cabo la resoluci\u00f3n de nuevas estructuras y hemos usado la informaci\u00f3n almacenada en la base de datos de cambridge obteniendo un total de 90 compuestos divididos en tres grupos: neutros, sales y complejos de inclusi\u00f3n.  por medio de los c\u00e1lculos mecanocu\u00e1nticos hemos analizado la estructura molecular de los compuestos en estudio, hemos obtenido informaci\u00f3n sobre la estabilidad tautom\u00e9rica, sobre las distorsions angulares producidas por los sustituyentes y sobre las interacciones intermoleculares y las distorsiones en la estructura que estas producen en alg\u00fan caso de agrupaci\u00f3n molecular.  a trav\u00e9s de la comparaci\u00f3n entre los resultados cristalogr\u00e1ficos y te\u00f3ricos hemos tratado de establecer la influencia del campo cristalino.  por \u00faltimo hemos planteado, un modelo de predicci\u00f3n de estructura secundaria para aquellos pirazoles nh con un \u00fanico dador de enlace de hidr\u00f3geno (el nh del anillo) basado en la asignaci\u00f3n de pesos a los sustituyentes unidos a los carbonos contiguos a los nitr\u00f3genos del anillo.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Estructura molecular de pirazoles-nh monociclicos: metodos mecanocuanticos y cristalograficos. modos de empaquetamiento cristalino.<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Estructura molecular de pirazoles-nh monociclicos: metodos mecanocuanticos y cristalograficos. modos de empaquetamiento cristalino. <\/li>\n<li><strong>Autor:<\/strong>\u00a0  Infantes San Mateo Lourdes <\/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\/2000<\/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> Foces Foces M. Concepcion<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: manuel Y\u00e1\u00f1ez montero <\/li>\n<li>f\u00e9lix Hern\u00e1ndez cano (vocal)<\/li>\n<li>Jos\u00e9 Elguero bertolini (vocal)<\/li>\n<li>pilar Gomez sal (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Infantes San Mateo Lourdes En esta memoria de tesis doctoral se realiza el an\u00e1lisis de la estructura [&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 center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}},"ast-content-background-meta":{"desktop":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"tablet":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""},"mobile":{"background-color":"var(--ast-global-color-5)","background-image":"","background-repeat":"repeat","background-position":"center center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-gradient":""}},"footnotes":""},"categories":[12152,20483,1648,199,1008,17,1117,560,416],"tags":[14265,89006,178862,5627,29962,178863],"class_list":["post-84750","post","type-post","status-publish","format-standard","hentry","category-cristalografia","category-estructura-cristalina","category-estructura-de-moleculas-organicas","category-fisica","category-fisica-del-estado-solido","category-quimica","category-quimica-del-estado-solido","category-quimica-fisica","category-quimica-organica","tag-felix-hernandez-cano","tag-foces-foces-m-concepcion","tag-infantes-san-mateo-lourdes","tag-jose-elguero-bertolini","tag-manuel-yanez-montero","tag-pilar-gomez-sal"],"_links":{"self":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/84750","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/comments?post=84750"}],"version-history":[{"count":0,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/posts\/84750\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/media?parent=84750"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/categories?post=84750"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.deberes.net\/tesis\/wp-json\/wp\/v2\/tags?post=84750"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}