{"id":9515,"date":"2011-08-31T17:19:51","date_gmt":"2011-08-31T15:19:51","guid":{"rendered":"https:\/\/web.computaex.es\/?page_id=9515"},"modified":"2025-08-27T09:23:48","modified_gmt":"2025-08-27T07:23:48","slug":"on-the-enhanced-reactivity-and-selectivity-of-triazole-formation-in-molecular-flasks-a-theoretical-rationale","status":"publish","type":"page","link":"https:\/\/computaex.es\/en\/publicaciones\/on-the-enhanced-reactivity-and-selectivity-of-triazole-formation-in-molecular-flasks-a-theoretical-rationale\/","title":{"rendered":"On the enhanced reactivity and selectivity of triazole formation in molecular flasks. A theoretical rationale"},"content":{"rendered":"<div class=\"field field-name-field-pub-descripcion field-type-text-long field-label-hidden\">\n<div class=\"field-items\">\n<div class=\"field-item even\">\n<p>David Cantillo, Mart\u00edn \u00c1valos, Reyes Babiano, Pedro Cintas, Jos\u00e9 L. Jim\u00e9nez and Juan C. Palacios:\u00a0<strong>On the enhanced reactivity and selectivity of triazole formation in molecular flasks. A theoretical rationale<\/strong>. Organic and Biomolecular Chemistry. Agosto de 2011, 7638\u20137642.<\/p>\n<p><strong>Abstract<br \/>\n<\/strong>The azide\u2013alkyne\u00a0cycloaddition\u00a0assisted by a self-assembled molecular flask developed by Rebek and coworkers (<em>Org. Lett.<\/em>, 2002,\u00a0<strong>4<\/strong>, 327) has been simulated by means of the ONIOM methodology, thereby evidencing the reliability of this theoretical approach to model such large encapsulated systems. Experimental evidences accounting for this transformation within the supramolecular assembly such as the significant rate enhancement, complete regioselectivity, and product inhibition as the reaction proceeds have been qualitatively disentangled through estimation of the energy barriers and the structural characteristics of the corresponding host\u2013guest complexes.<\/p>\n<\/div>\n<\/div>\n<\/div>\n<div class=\"field field-name-field-pub-fuente field-type-text-long field-label-above\">\n<div class=\"field-label\">Fuente de la publicaci\u00f3n:<\/div>\n<div class=\"field-items\">\n<div class=\"field-item even\">\n<ul>\n<li><a title=\"On the enhanced reactivity and selectivity of triazole formation in molecular flasks. A theoretical rationale\" href=\"http:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2011\/ob\/c1ob06206a\">On the enhanced reactivity and selectivity of triazole formation in molecular flasks. A theoretical rationale<\/a><\/li>\n<\/ul>\n<\/div>\n<\/div>\n<\/div>","protected":false},"excerpt":{"rendered":"<p>David Cantillo, Mart\u00edn \u00c1valos, Reyes Babiano, Pedro Cintas, Jos\u00e9 L. Jim\u00e9nez and Juan C. Palacios:\u00a0On the enhanced reactivity and selectivity of triazole formation in molecular flasks. A theoretical rationale. Organic &#8230;<\/p>","protected":false},"author":1,"featured_media":0,"parent":1583,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"categories":[110,91],"tags":[],"class_list":["post-9515","page","type-page","status-publish","hentry","category-anteriores","category-publicaciones"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.1.1 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>On the enhanced reactivity and selectivity of triazole formation in molecular flasks. 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