{"id":1060,"date":"2017-04-11T22:17:37","date_gmt":"2017-04-12T05:17:37","guid":{"rendered":"http:\/\/blogs.reed.edu\/chem324\/?p=1060"},"modified":"2017-04-11T22:20:43","modified_gmt":"2017-04-12T05:20:43","slug":"models-for-sigmatropic-rearrangements-migrations","status":"publish","type":"post","link":"https:\/\/blogs.reed.edu\/chem324\/2017\/04\/11\/models-for-sigmatropic-rearrangements-migrations\/","title":{"rendered":"Models for Sigmatropic Rearrangements &amp; Migrations"},"content":{"rendered":"<p>The following models were optimized at EDF2\/6-31G**. They include IR calculations (unscaled frequencies).<\/p>\n<p><strong>[1,n] migrations<\/strong><\/p>\n<ul>\n<li>1,2-H in acyclic carbocation: <a href=\"https:\/\/www.dropbox.com\/s\/cj94hlx5s9ioslr\/2butyl%20cation%20TS.spartan?dl=0\" target=\"_blank\"><strong>TS<\/strong><\/a> | <a title=\"2-butyl cation\" href=\"https:\/\/www.dropbox.com\/s\/vkjpb1w48gtfysu\/2butyl%20cation.spartan?dl=0\" target=\"_blank\"><strong>Rct<\/strong><\/a><\/li>\n<li>1,5-H in acyclic system: <a title=\"cis-1,3-pentadiene TS\" href=\"https:\/\/www.dropbox.com\/s\/2emuc2njgp9llaj\/cis-1%2C3-pentadiene%2015H%20TS.spartan?dl=0\" target=\"_blank\"><strong>TS<\/strong><\/a> | <a title=\"cis-1,3-pentadiene\" href=\"https:\/\/www.dropbox.com\/s\/jfne5po40egjkgu\/cis-1%2C3-pentadiene.spartan?dl=0\" target=\"_blank\"><strong>Rct<\/strong><\/a><\/li>\n<li>1,5-H in cyclic system: <a title=\"1,3-cyclopentadiene TS\" href=\"https:\/\/www.dropbox.com\/s\/hhvmg5fec10odx1\/cyclopentadiene%2015H%20TS.spartan?dl=0\" target=\"_blank\"><strong>TS<\/strong><\/a> | <a title=\"1,3-cyclopentadiene\" href=\"https:\/\/www.dropbox.com\/s\/16txe38f176q7z9\/cyclopentadiene.spartan?dl=0\" target=\"_blank\"><strong>Rct<\/strong><\/a><\/li>\n<li>1,7-H in acyclic system: <a title=\"Z,Z-1,3,5-heptatriene TS\" href=\"https:\/\/www.dropbox.com\/s\/os0dwe7200tj7g1\/%28Z%2CZ%291%2C3%2C5-heptatriene%2017H%20TS.spartan?dl=0\" target=\"_blank\"><strong>TS<\/strong><\/a> | <a title=\"Z,Z-1,3,5-heptatriene\" href=\"https:\/\/www.dropbox.com\/s\/22w6b9yw2sh9erz\/%28Z%2CZ%291%2C3%2C5-heptatriene.spartan?dl=0\" target=\"_blank\"><strong>Rct<\/strong><\/a><\/li>\n<li>1,5-CH3 in acyclic system: <a href=\"https:\/\/www.dropbox.com\/s\/qbtdp7rvo7ri65q\/%28Z%291%2C3-hexadiene%2015Me%20TS.spartan?dl=0\" target=\"_blank\"><strong>TS<\/strong><\/a> | <a href=\"https:\/\/www.dropbox.com\/s\/45ka006rq9ceip3\/%28Z%291%2C3-hexadiene.spartan?dl=0\" target=\"_blank\"><strong>Rct<\/strong><\/a><\/li>\n<li>1,5-CH3 in cyclic system: <a href=\"https:\/\/www.dropbox.com\/s\/eosrumnb9v3ig1j\/5-methyl-1%2C3-cyclopentadiene%20Me%20TS.spartan?dl=0\" target=\"_blank\"><strong>TS<\/strong><\/a> | <a href=\"https:\/\/www.dropbox.com\/s\/r3f3yvuo180ou5l\/5-methylcyclopentadiene.spartan?dl=0\" target=\"_blank\"><strong>Rct<\/strong><\/a><\/li>\n<li>1,5-H vs CH3 in 5-methyl-1,3-cyclopentadiene: <a title=\"5-methyl-1,3-cyclopentadiene H TS\" href=\"https:\/\/www.dropbox.com\/s\/8ywn62la9z5gnz9\/5-methyl-1%2C3-cyclopentadiene%20H%20TS.spartan?dl=0\" target=\"_blank\"><strong>H TS<\/strong><\/a> | <a title=\"5-methyl-1,3-cyclopentadiene Me TS\" href=\"https:\/\/www.dropbox.com\/s\/eosrumnb9v3ig1j\/5-methyl-1%2C3-cyclopentadiene%20Me%20TS.spartan?dl=0\" target=\"_blank\"><strong>CH3 TS<\/strong><\/a> | <a href=\"https:\/\/www.dropbox.com\/s\/r3f3yvuo180ou5l\/5-methylcyclopentadiene.spartan?dl=0\" target=\"_blank\"><strong>Rct<\/strong><\/a><\/li>\n<\/ul>\n<p><strong>[3,3] rearrangements (unfinished 4\/11\/17)<\/strong><\/p>\n<ul>\n<li>Claisen: <a title=\"allyl vinyl ether TS\" href=\"https:\/\/www.dropbox.com\/s\/z2xkpw4jkzufp46\/allyl%20vinyl%20ether%2033%20TS.spartan?dl=0\" target=\"_blank\"><strong>TS<\/strong><\/a> | <a title=\"allyl vinyl ether\" href=\"https:\/\/www.dropbox.com\/s\/c451qt7ucww33m3\/allyl%20vinyl%20ether.spartan?dl=0\" target=\"_blank\"><strong>Rct<\/strong><\/a> | <a title=\"4-pentenal\" href=\"https:\/\/www.dropbox.com\/s\/7ay46vpkg71yyba\/4-pentenal.spartan?dl=0\" target=\"_blank\"><strong>Pdt<\/strong><\/a><\/li>\n<li>ortho-Claisen: <a title=\"allyl phenyl ether TS\" href=\"https:\/\/www.dropbox.com\/s\/ykpx7quarm5puy1\/allyl%20phenyl%20ether%2033%20TS.spartan?dl=0\" target=\"_blank\"><strong>TS<\/strong><\/a> | <a title=\"allyl phenyl ether\" href=\"https:\/\/www.dropbox.com\/s\/gge5w61cabrgw1w\/allyl%20phenyl%20ether.spartan?dl=0\" target=\"_blank\"><strong>Rct<\/strong><\/a> |<strong><a title=\"6-allyl-2,4-cyclohexadien-1-one\" href=\"https:\/\/www.dropbox.com\/s\/82szplzx54tj7r9\/6-allyl-2%2C4-cyclohexadien-1-one.spartan?dl=0\" target=\"_blank\"> Pdt<\/a><br \/>\n<\/strong><\/li>\n<li>Cope: meso-3,4-dimethylhexa-1,5-diene: <a title=\"meso-3,4-dimethylhexa-1,5-diene Chair TS\" href=\"https:\/\/www.dropbox.com\/s\/ons7ns9mvn7ocls\/meso%203%2C4-dimethylhexa-1%2C5-diene%20Chair%20TS.spartan?dl=0\" target=\"_blank\"><strong>chair TS<\/strong><\/a> | boat TS | Rct | <a title=\"2Z,6E-2,6-octadiene\" href=\"https:\/\/www.dropbox.com\/s\/hzj2qycd6xktlxh\/%282E%2C6Z%29-2%2C6-octadiene.spartan?dl=0\" target=\"_blank\"><strong>Pdt<\/strong><\/a><\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>The following models were optimized at EDF2\/6-31G**. They include IR calculations (unscaled frequencies). [1,n] migrations 1,2-H in acyclic carbocation: TS | Rct 1,5-H in acyclic system: TS | Rct 1,5-H in cyclic system: TS | Rct 1,7-H in acyclic system: TS | Rct 1,5-CH3 in acyclic system: TS | Rct 1,5-CH3 in cyclic system: TS [&hellip;]<\/p>\n","protected":false},"author":55,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[5],"tags":[],"class_list":["post-1060","post","type-post","status-publish","format-standard","hentry","category-molecular-modeling"],"_links":{"self":[{"href":"https:\/\/blogs.reed.edu\/chem324\/wp-json\/wp\/v2\/posts\/1060","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/blogs.reed.edu\/chem324\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/blogs.reed.edu\/chem324\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/blogs.reed.edu\/chem324\/wp-json\/wp\/v2\/users\/55"}],"replies":[{"embeddable":true,"href":"https:\/\/blogs.reed.edu\/chem324\/wp-json\/wp\/v2\/comments?post=1060"}],"version-history":[{"count":21,"href":"https:\/\/blogs.reed.edu\/chem324\/wp-json\/wp\/v2\/posts\/1060\/revisions"}],"predecessor-version":[{"id":1128,"href":"https:\/\/blogs.reed.edu\/chem324\/wp-json\/wp\/v2\/posts\/1060\/revisions\/1128"}],"wp:attachment":[{"href":"https:\/\/blogs.reed.edu\/chem324\/wp-json\/wp\/v2\/media?parent=1060"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/blogs.reed.edu\/chem324\/wp-json\/wp\/v2\/categories?post=1060"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/blogs.reed.edu\/chem324\/wp-json\/wp\/v2\/tags?post=1060"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}