{"id":10031,"date":"2015-08-04T20:18:18","date_gmt":"2015-08-04T18:18:18","guid":{"rendered":"http:\/\/www.h-its.org\/?p=10031"},"modified":"2019-09-24T11:40:26","modified_gmt":"2019-09-24T09:40:26","slug":"the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations","status":"publish","type":"post","link":"https:\/\/www.h-its.org\/de\/2015\/08\/04\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\/","title":{"rendered":"The reactivity of click-chemistry isomers revealed by QM calculations!"},"content":{"rendered":"\n<p>In this study Wagner et al. systematically quantified the reactivity of newly discovered TCO* conformers with tetrazines in comparison to other common click-reactions using density functional calculations. The calculations were interfaced to experimental kinetic measurements used for comparison. Furthermore, a new type of click-reaction, termed SPINEDAC (Strain Promoted Inherently Normal Electron Demand Diels-Alder Cycloaddition), was identified. The new findings deepen the understanding of cycloadditions and further enhance the versatile applicability and deployment of click reactions. Thanks to this study new rules have been set for designing reactants for enhanced specific needs.<\/p>\n\n\n\n<p>Read more about it <a href=\"http:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/chem.201501727\/full\">here<\/a>!<\/p>\n","protected":false},"excerpt":{"rendered":"<p>In this study Wagner et al. systematically quantified the reactivity of newly discovered TCO* conformers with tetrazines in comparison to other &#8230;<\/p>\n","protected":false},"author":82,"featured_media":29709,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"inline_featured_image":false,"footnotes":""},"categories":[1],"hits-research-group":[1296],"class_list":["post-10031","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-gruppen-news","hits-research-group-mbm-de"],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.4 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>The reactivity of click-chemistry isomers revealed by QM calculations! - HITS gGmbH<\/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:\/\/www.h-its.org\/de\/2015\/08\/04\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\/\" \/>\n<meta property=\"og:locale\" content=\"de_DE\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"The reactivity of click-chemistry isomers revealed by QM calculations! - HITS gGmbH\" \/>\n<meta property=\"og:description\" content=\"In this study Wagner et al. systematically quantified the reactivity of newly discovered TCO* conformers with tetrazines in comparison to other ...\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.h-its.org\/de\/2015\/08\/04\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\/\" \/>\n<meta property=\"og:site_name\" content=\"HITS gGmbH\" \/>\n<meta property=\"article:published_time\" content=\"2015-08-04T18:18:18+00:00\" \/>\n<meta property=\"article:modified_time\" content=\"2019-09-24T09:40:26+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/www.h-its.org\/de\/wp-content\/uploads\/sites\/2\/2015\/08\/frontispiece.jpg\" \/>\n\t<meta property=\"og:image:width\" content=\"1871\" \/>\n\t<meta property=\"og:image:height\" content=\"1894\" \/>\n\t<meta property=\"og:image:type\" content=\"image\/jpeg\" \/>\n<meta name=\"author\" content=\"Obarska-Kosinska, Agnieszka\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"Verfasst von\" \/>\n\t<meta name=\"twitter:data1\" content=\"Obarska-Kosinska, Agnieszka\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\\\/\\\/schema.org\",\"@graph\":[{\"@type\":\"Article\",\"@id\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/2015\\\/08\\\/04\\\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\\\/#article\",\"isPartOf\":{\"@id\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/2015\\\/08\\\/04\\\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\\\/\"},\"author\":{\"name\":\"Obarska-Kosinska, Agnieszka\",\"@id\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/#\\\/schema\\\/person\\\/6d589bfb186914c90e945a0851df6afd\"},\"headline\":\"The reactivity of click-chemistry isomers revealed by QM calculations!\",\"datePublished\":\"2015-08-04T18:18:18+00:00\",\"dateModified\":\"2019-09-24T09:40:26+00:00\",\"mainEntityOfPage\":{\"@id\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/2015\\\/08\\\/04\\\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\\\/\"},\"wordCount\":105,\"image\":{\"@id\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/2015\\\/08\\\/04\\\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\\\/#primaryimage\"},\"thumbnailUrl\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/wp-content\\\/uploads\\\/sites\\\/2\\\/2015\\\/08\\\/frontispiece.jpg\",\"articleSection\":[\"Gruppen News\"],\"inLanguage\":\"de\"},{\"@type\":\"WebPage\",\"@id\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/2015\\\/08\\\/04\\\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\\\/\",\"url\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/2015\\\/08\\\/04\\\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\\\/\",\"name\":\"The reactivity of click-chemistry isomers revealed by QM calculations! - HITS gGmbH\",\"isPartOf\":{\"@id\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/#website\"},\"primaryImageOfPage\":{\"@id\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/2015\\\/08\\\/04\\\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\\\/#primaryimage\"},\"image\":{\"@id\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/2015\\\/08\\\/04\\\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\\\/#primaryimage\"},\"thumbnailUrl\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/wp-content\\\/uploads\\\/sites\\\/2\\\/2015\\\/08\\\/frontispiece.jpg\",\"datePublished\":\"2015-08-04T18:18:18+00:00\",\"dateModified\":\"2019-09-24T09:40:26+00:00\",\"author\":{\"@id\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/#\\\/schema\\\/person\\\/6d589bfb186914c90e945a0851df6afd\"},\"breadcrumb\":{\"@id\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/2015\\\/08\\\/04\\\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\\\/#breadcrumb\"},\"inLanguage\":\"de\",\"potentialAction\":[{\"@type\":\"ReadAction\",\"target\":[\"https:\\\/\\\/www.h-its.org\\\/de\\\/2015\\\/08\\\/04\\\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\\\/\"]}]},{\"@type\":\"ImageObject\",\"inLanguage\":\"de\",\"@id\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/2015\\\/08\\\/04\\\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\\\/#primaryimage\",\"url\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/wp-content\\\/uploads\\\/sites\\\/2\\\/2015\\\/08\\\/frontispiece.jpg\",\"contentUrl\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/wp-content\\\/uploads\\\/sites\\\/2\\\/2015\\\/08\\\/frontispiece.jpg\",\"width\":1871,\"height\":1894},{\"@type\":\"BreadcrumbList\",\"@id\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/2015\\\/08\\\/04\\\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\\\/#breadcrumb\",\"itemListElement\":[{\"@type\":\"ListItem\",\"position\":1,\"name\":\"Home\",\"item\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/\"},{\"@type\":\"ListItem\",\"position\":2,\"name\":\"The reactivity of click-chemistry isomers revealed by QM calculations!\"}]},{\"@type\":\"WebSite\",\"@id\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/#website\",\"url\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/\",\"name\":\"HITS gGmbH\",\"description\":\"Heidelberg Institute for Theoretical Studies\",\"potentialAction\":[{\"@type\":\"SearchAction\",\"target\":{\"@type\":\"EntryPoint\",\"urlTemplate\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/?s={search_term_string}\"},\"query-input\":{\"@type\":\"PropertyValueSpecification\",\"valueRequired\":true,\"valueName\":\"search_term_string\"}}],\"inLanguage\":\"de\"},{\"@type\":\"Person\",\"@id\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/#\\\/schema\\\/person\\\/6d589bfb186914c90e945a0851df6afd\",\"name\":\"Obarska-Kosinska, Agnieszka\",\"image\":{\"@type\":\"ImageObject\",\"inLanguage\":\"de\",\"@id\":\"https:\\\/\\\/secure.gravatar.com\\\/avatar\\\/af9a92ec88debe84855c70bb633f4b5aa862c6d733a6cb4097b8f1fcca65e901?s=96&d=mm&r=g\",\"url\":\"https:\\\/\\\/secure.gravatar.com\\\/avatar\\\/af9a92ec88debe84855c70bb633f4b5aa862c6d733a6cb4097b8f1fcca65e901?s=96&d=mm&r=g\",\"contentUrl\":\"https:\\\/\\\/secure.gravatar.com\\\/avatar\\\/af9a92ec88debe84855c70bb633f4b5aa862c6d733a6cb4097b8f1fcca65e901?s=96&d=mm&r=g\",\"caption\":\"Obarska-Kosinska, Agnieszka\"},\"description\":\"MBM.GastWiss\",\"url\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/author\\\/obarskaa\\\/\"}]}<\/script>\n<!-- \/ Yoast SEO plugin. -->","yoast_head_json":{"title":"The reactivity of click-chemistry isomers revealed by QM calculations! - HITS gGmbH","robots":{"index":"index","follow":"follow","max-snippet":"max-snippet:-1","max-image-preview":"max-image-preview:large","max-video-preview":"max-video-preview:-1"},"canonical":"https:\/\/www.h-its.org\/de\/2015\/08\/04\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\/","og_locale":"de_DE","og_type":"article","og_title":"The reactivity of click-chemistry isomers revealed by QM calculations! - HITS gGmbH","og_description":"In this study Wagner et al. systematically quantified the reactivity of newly discovered TCO* conformers with tetrazines in comparison to other ...","og_url":"https:\/\/www.h-its.org\/de\/2015\/08\/04\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\/","og_site_name":"HITS gGmbH","article_published_time":"2015-08-04T18:18:18+00:00","article_modified_time":"2019-09-24T09:40:26+00:00","og_image":[{"width":1871,"height":1894,"url":"https:\/\/www.h-its.org\/de\/wp-content\/uploads\/sites\/2\/2015\/08\/frontispiece.jpg","type":"image\/jpeg"}],"author":"Obarska-Kosinska, Agnieszka","twitter_card":"summary_large_image","twitter_misc":{"Verfasst von":"Obarska-Kosinska, Agnieszka"},"schema":{"@context":"https:\/\/schema.org","@graph":[{"@type":"Article","@id":"https:\/\/www.h-its.org\/de\/2015\/08\/04\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\/#article","isPartOf":{"@id":"https:\/\/www.h-its.org\/de\/2015\/08\/04\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\/"},"author":{"name":"Obarska-Kosinska, Agnieszka","@id":"https:\/\/www.h-its.org\/de\/#\/schema\/person\/6d589bfb186914c90e945a0851df6afd"},"headline":"The reactivity of click-chemistry isomers revealed by QM calculations!","datePublished":"2015-08-04T18:18:18+00:00","dateModified":"2019-09-24T09:40:26+00:00","mainEntityOfPage":{"@id":"https:\/\/www.h-its.org\/de\/2015\/08\/04\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\/"},"wordCount":105,"image":{"@id":"https:\/\/www.h-its.org\/de\/2015\/08\/04\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\/#primaryimage"},"thumbnailUrl":"https:\/\/www.h-its.org\/de\/wp-content\/uploads\/sites\/2\/2015\/08\/frontispiece.jpg","articleSection":["Gruppen News"],"inLanguage":"de"},{"@type":"WebPage","@id":"https:\/\/www.h-its.org\/de\/2015\/08\/04\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\/","url":"https:\/\/www.h-its.org\/de\/2015\/08\/04\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\/","name":"The reactivity of click-chemistry isomers revealed by QM calculations! - HITS gGmbH","isPartOf":{"@id":"https:\/\/www.h-its.org\/de\/#website"},"primaryImageOfPage":{"@id":"https:\/\/www.h-its.org\/de\/2015\/08\/04\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\/#primaryimage"},"image":{"@id":"https:\/\/www.h-its.org\/de\/2015\/08\/04\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\/#primaryimage"},"thumbnailUrl":"https:\/\/www.h-its.org\/de\/wp-content\/uploads\/sites\/2\/2015\/08\/frontispiece.jpg","datePublished":"2015-08-04T18:18:18+00:00","dateModified":"2019-09-24T09:40:26+00:00","author":{"@id":"https:\/\/www.h-its.org\/de\/#\/schema\/person\/6d589bfb186914c90e945a0851df6afd"},"breadcrumb":{"@id":"https:\/\/www.h-its.org\/de\/2015\/08\/04\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\/#breadcrumb"},"inLanguage":"de","potentialAction":[{"@type":"ReadAction","target":["https:\/\/www.h-its.org\/de\/2015\/08\/04\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\/"]}]},{"@type":"ImageObject","inLanguage":"de","@id":"https:\/\/www.h-its.org\/de\/2015\/08\/04\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\/#primaryimage","url":"https:\/\/www.h-its.org\/de\/wp-content\/uploads\/sites\/2\/2015\/08\/frontispiece.jpg","contentUrl":"https:\/\/www.h-its.org\/de\/wp-content\/uploads\/sites\/2\/2015\/08\/frontispiece.jpg","width":1871,"height":1894},{"@type":"BreadcrumbList","@id":"https:\/\/www.h-its.org\/de\/2015\/08\/04\/the-reactivity-of-click-chemistry-isomers-revealed-by-qm-calculations\/#breadcrumb","itemListElement":[{"@type":"ListItem","position":1,"name":"Home","item":"https:\/\/www.h-its.org\/de\/"},{"@type":"ListItem","position":2,"name":"The reactivity of click-chemistry isomers revealed by QM calculations!"}]},{"@type":"WebSite","@id":"https:\/\/www.h-its.org\/de\/#website","url":"https:\/\/www.h-its.org\/de\/","name":"HITS gGmbH","description":"Heidelberg Institute for Theoretical Studies","potentialAction":[{"@type":"SearchAction","target":{"@type":"EntryPoint","urlTemplate":"https:\/\/www.h-its.org\/de\/?s={search_term_string}"},"query-input":{"@type":"PropertyValueSpecification","valueRequired":true,"valueName":"search_term_string"}}],"inLanguage":"de"},{"@type":"Person","@id":"https:\/\/www.h-its.org\/de\/#\/schema\/person\/6d589bfb186914c90e945a0851df6afd","name":"Obarska-Kosinska, Agnieszka","image":{"@type":"ImageObject","inLanguage":"de","@id":"https:\/\/secure.gravatar.com\/avatar\/af9a92ec88debe84855c70bb633f4b5aa862c6d733a6cb4097b8f1fcca65e901?s=96&d=mm&r=g","url":"https:\/\/secure.gravatar.com\/avatar\/af9a92ec88debe84855c70bb633f4b5aa862c6d733a6cb4097b8f1fcca65e901?s=96&d=mm&r=g","contentUrl":"https:\/\/secure.gravatar.com\/avatar\/af9a92ec88debe84855c70bb633f4b5aa862c6d733a6cb4097b8f1fcca65e901?s=96&d=mm&r=g","caption":"Obarska-Kosinska, Agnieszka"},"description":"MBM.GastWiss","url":"https:\/\/www.h-its.org\/de\/author\/obarskaa\/"}]}},"publishpress_future_action":{"enabled":false,"date":"2026-04-22 17:41:46","action":"change-status","newStatus":"draft","terms":[],"taxonomy":"category","extraData":[]},"publishpress_future_workflow_manual_trigger":{"enabledWorkflows":[]},"_links":{"self":[{"href":"https:\/\/www.h-its.org\/de\/wp-json\/wp\/v2\/posts\/10031","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.h-its.org\/de\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.h-its.org\/de\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.h-its.org\/de\/wp-json\/wp\/v2\/users\/82"}],"replies":[{"embeddable":true,"href":"https:\/\/www.h-its.org\/de\/wp-json\/wp\/v2\/comments?post=10031"}],"version-history":[{"count":7,"href":"https:\/\/www.h-its.org\/de\/wp-json\/wp\/v2\/posts\/10031\/revisions"}],"predecessor-version":[{"id":32626,"href":"https:\/\/www.h-its.org\/de\/wp-json\/wp\/v2\/posts\/10031\/revisions\/32626"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.h-its.org\/de\/wp-json\/wp\/v2\/media\/29709"}],"wp:attachment":[{"href":"https:\/\/www.h-its.org\/de\/wp-json\/wp\/v2\/media?parent=10031"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.h-its.org\/de\/wp-json\/wp\/v2\/categories?post=10031"},{"taxonomy":"hits-research-group","embeddable":true,"href":"https:\/\/www.h-its.org\/de\/wp-json\/wp\/v2\/hits-research-group?post=10031"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}