{"id":8732,"date":"2023-03-21T09:38:12","date_gmt":"2023-03-21T12:38:12","guid":{"rendered":"http:\/\/vriic.usach.cl\/?p=8732"},"modified":"2023-03-22T09:22:36","modified_gmt":"2023-03-22T12:22:36","slug":"estudio-teorico-y-experimental-de-la-transferencia-electronica-entre-compuestos-de-cuii-y-agua","status":"publish","type":"post","link":"https:\/\/vriic.usach.cl\/index.php\/estudio-teorico-y-experimental-de-la-transferencia-electronica-entre-compuestos-de-cuii-y-agua\/","title":{"rendered":"Estudio te\u00f3rico y experimental de la transferencia electr\u00f3nica entre compuestos de Cu(II) y agua"},"content":{"rendered":"\n<p><strong>Nombre del proyecto:<\/strong>&nbsp;Estudio te\u00f3rico y experimental de la transferencia electr\u00f3nica entre compuestos de Cu(II) y agua: reactividad y din\u00e1mica de estados excitados.<\/p>\n\n\n\n<p><strong>Investigador a cargo:<\/strong>\u00a0Dr. Pedro Levin.<\/p>\n\n\n\n<p><strong>Departamento:<\/strong>&nbsp;Qu\u00edmica de los Materiales.<\/p>\n\n\n\n<p><strong>Tipo de proyecto:&nbsp;<\/strong>FONDECYT POSTDOCTORADO.<\/p>\n\n\n\n<p><strong>Resumen del proyecto:<\/strong><\/p>\n\n\n\n<p>Esta propuesta de investigaci\u00f3n busca explicar el fen\u00f3meno de \u201cauto-reducci\u00f3n\u201d observado en compuestos de coordinaci\u00f3n geom\u00e9tricamente distorsionados de CuII con ligandos derivados de bipiridina y fenantrolina (Fig. 1) en solventes org\u00e1nicos, considerando el agua como la especie oxidada en el proceso de transferencia electr\u00f3nica. Estas reacciones son relevantes para el desarrollo de materiales para la conversi\u00f3n qu\u00edmica de energ\u00eda y en el \u00e1rea de la qu\u00edmica bioinorg\u00e1nica. <\/p>\n\n\n\n<p>Este estudio permitir\u00e1 comprender los factores que gobiernan la reducci\u00f3n de complejos de CuII , y determinar las diferentes especies reactivas de ox\u00edgeno que pueden ser generadas en este tipo de procesos (\u2022OH, H2O2 u O2). Para desarrollar esta investigaci\u00f3n, combinaremos estudios te\u00f3ricos con la s\u00edntesis y caracterizaci\u00f3n de nuevos complejos de CuII. <\/p>\n\n\n\n<p>En la primera etapa del proyecto, se realizar\u00e1 una b\u00fasqueda exhaustiva de complejos de CuII con ligandos bicoordinantes con potencial para participar en el proceso de oxidaci\u00f3n del agua. Se realizar\u00e1n c\u00e1lculos de DFT para determinar diversas propiedades como potenciales redox, energ\u00edas reorganizacionales y distorsiones geom\u00e9tricas en un amplio conjunto de sistemas obtenidos a trav\u00e9s de bases de datos estructurales. Estos resultados servir\u00e1n como descriptores y permitir\u00e1n identificar los complejos m\u00e1s prometedores en la reacci\u00f3n de oxidaci\u00f3n de agua, los cuales ser\u00e1n estudiados en mayor detalle en las siguientes etapas del estudio. <\/p>\n\n\n\n<p>En paralelo, se utilizar\u00e1n c\u00e1lculos DFT para estudiar el mecanismo de oxidaci\u00f3n de agua para el complejo [CuII(dmp)2] 2+, cuya reactividad ha sido recientemente reportada en el marco de mi tesis de doctorado. Los estudios te\u00f3ricos ser\u00e1n complementados con la s\u00edntesis de nuevos complejos de CuII con estructuras similares a [CuII(dmp)2] 2+. Estos compuestos permitir\u00e1n evaluar el efecto de diversas modificaciones est\u00e9ricas y estructurales en la reactividad y pondr\u00e1n a prueba el alcance de las conclusiones derivadas de los estudios computacionales. <\/p>\n\n\n\n<p>En una primera instancia, se evaluar\u00e1n dos efectos: (i) la presencia de grupos est\u00e9ricos que imponen una distorsi\u00f3n geom\u00e9trica (ver Figura 1, sustituyentes R) y (ii) la presencia de grupos que presentar\u00e1n efectos electr\u00f3nicos (ver Figura 1, sustituyentes R1). Estos sistemas ser\u00e1n caracterizados a trav\u00e9s de diversas t\u00e9cnicas como EPR, UV-Vis, difracci\u00f3n de rayos-X, electroqu\u00edmica, an\u00e1lisis elemental y espectrometr\u00eda de masas, para validar su correcta obtenci\u00f3n y obtener informaci\u00f3n estructural y electr\u00f3nica de los sistemas. Esperamos encontrar una correspondencia de estas propiedades con las obtenidas mediante m\u00e9todos de estructura electr\u00f3nica. <\/p>\n\n\n\n<p>Se estudiar\u00e1 la reacci\u00f3n de oxidaci\u00f3n de agua para todos los compuestos, obteniendo par\u00e1metros cin\u00e9ticos mediante espectroscop\u00eda UV-Vis y detectando las especies reactivas de ox\u00edgeno (\u2022OH, H2O2 u O2) y los complejos de Cu formados tras la reacci\u00f3n. Esto se realizar\u00e1 a trav\u00e9s de t\u00e9cnicas espectrosc\u00f3picas como EPR, fluorescencia y UV-Vis, esperando obtener resultados que nos den informaci\u00f3n respecto al mecanismo de reacci\u00f3n y como las propiedades de cada complejo de CuII afectan en el proceso de transferencia electr\u00f3nica. <\/p>\n\n\n\n<p>En paralelo, se realizar\u00e1n estudios de din\u00e1mica de estados excitados y reactividad a trav\u00e9s de la ejecuci\u00f3n de c\u00e1lculos te\u00f3ricos. La din\u00e1mica de estados excitados nos permitir\u00e1 obtener los tiempos de vida de los estados de transferencia de carga claves en el mecanismo de reacci\u00f3n mediante el m\u00e9todo de las integrales de caminos. <\/p>\n\n\n\n<p>Los resultados obtenidos mediante este m\u00e9todo nos permitir\u00e1n interpretar de mejor manera los resultados experimentales, complementando los resultados termodin\u00e1micos obtenidos a trav\u00e9s del c\u00e1lculo del mecanismo de reacci\u00f3n.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Nombre del proyecto:&nbsp;Estudio te\u00f3rico y experimental de la transferencia electr\u00f3nica entre compuestos de Cu(II) y agua: reactividad y din\u00e1mica de estados excitados. Investigador a cargo:\u00a0Dr. Pedro Levin. Departamento:&nbsp;Qu\u00edmica de los [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":8734,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"inline_featured_image":false,"_monsterinsights_skip_tracking":false,"_monsterinsights_sitenote_active":false,"_monsterinsights_sitenote_note":"","_monsterinsights_sitenote_category":0,"site-sidebar-layout":"default","site-content-layout":"default","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":"default","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":"","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":[83,82],"tags":[],"class_list":["post-8732","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-agua","category-investigaciones-usach"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v22.3 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>Estudio te\u00f3rico y experimental de la transferencia electr\u00f3nica entre compuestos de Cu(II) y agua - VRIIC<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/vriic.usach.cl\/index.php\/estudio-teorico-y-experimental-de-la-transferencia-electronica-entre-compuestos-de-cuii-y-agua\/\" \/>\n<meta property=\"og:locale\" content=\"es_ES\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Estudio te\u00f3rico y experimental de la transferencia electr\u00f3nica entre compuestos de Cu(II) y agua - VRIIC\" \/>\n<meta property=\"og:description\" content=\"Nombre del proyecto:&nbsp;Estudio te\u00f3rico y experimental de la transferencia electr\u00f3nica entre compuestos de Cu(II) y agua: reactividad y din\u00e1mica de estados excitados. 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