{"id":539,"date":"2020-10-04T13:57:44","date_gmt":"2020-10-04T20:57:44","guid":{"rendered":"https:\/\/blogs.ubc.ca\/classroomartwork\/?p=539"},"modified":"2022-09-28T09:53:21","modified_gmt":"2022-09-28T16:53:21","slug":"ring-organic-dilabio-sci337","status":"publish","type":"post","link":"https:\/\/blogs.ubc.ca\/classroomartwork\/ring-organic-dilabio-sci337\/","title":{"rendered":"Ring-Organic-DiLabio-SCI337"},"content":{"rendered":"

\"\"<\/p>\n

\u201cRing-opening radical clock reactions: many density functionals have difficulty keeping time”<\/strong><\/p>\n

Organic & Biomolecular Chemistry<\/em>, 9(9), 3158.
\nSCI 337<\/em><\/p>\n

The ability of several density-functional theory methods to describe the kinetics and energetics of a series of ring-opening reactions of\u00a0cyclopropyl\u00a0and\u00a0cyclobutyl-type radicals was explored. PBE, B971 and B3LYP perform quite well in their ability to replicate experiment, based upon the ring opening of cyclopropylcarbinyl, two \u03b1-trialkylsilyloxycyclopropylmethyl radicals, pentamethylcyclopropylcarbinyl, cyclobutylcarbinyl and 1-cyclobutylethylcarbinyl. The other functionals tested, which includes BLYP, CAM-B3LYP, BHandHLYP, B2PLYP and B2PLYP-D, as well as functionals designed for kinetics applications, namely MPW1K, BMK and M06-2X, all perform poorly. The latter of these functionals display some integration grid dependencies.<\/p>\n

(Description Source: National Library of Medicine<\/a>) 2011 (9).<\/p>\n

Authors<\/em><\/p>\n

Gino DiLabio<\/strong> is a professor of Chemistry at the University of British Columbia (Okanagan). He completed his PhD at Clarkson University. He researches non-covalent interactions and radicals in chemistry and physics.<\/p>\n

Iain D. Mackie<\/strong> works for the\u00a0National Institute for Nanotechnology, National Research Council of Canada<\/p>\n


\nUBC Library Holdings <\/em><\/p>\n

https:\/\/tinyurl.com\/yxlfunrk<\/u><\/a><\/p>\n


\nHow to Purchase this Journal<\/em><\/p>\n

Organic & Biomolecular Chemistry<\/a><\/p>\n

ISSN: 14770520
\nEISSN: 14770539<\/p>\n


\nUBC Okanagan Classroom Artwork Project <\/em><\/span><\/p>\n

The University of British Columbia Okanagan Classroom Artwork Project<\/em> aims to display academically inspiring artwork in classrooms and other teaching areas of the university.<\/span><\/p>\n

Artwork displayed as part of this project \u2013 including the covers of books and journals containing work written or edited by UBCO scholars and researchers \u2013 is intended to help enliven university teaching spaces, educate classroom users about the connections between research and teaching, and introduce members of the broader public to some of the research and scholarship carried out at UBCO.<\/span><\/p>\n


\nHow to Submit Artwork <\/em><\/span><\/p>\n

If you know of other book or journal covers, or other academically inspiring artwork that is connected to work carried out by UBCO artists, scholars or researchers and that is consistent with UBCO\u2019s educational mission, please email your suggestions to classroom.artwork@ubc.ca<\/a>.<\/span><\/p>\n

The\u00a0UBC Okanagan Classroom Artwork Project<\/em>\u00a0began in 2019 with support from the Irving K. Barber School of Arts and Sciences. It is now a joint project of UBCO\u2019s Faculties and the Office of the Provost.<\/p>\n

Artwork and other images that are a part of this project are displayed solely for educational purposes.<\/span><\/p>\n","protected":false},"excerpt":{"rendered":"

\u201cRing-opening radical clock reactions: many density functionals have difficulty keeping time” Organic & Biomolecular Chemistry, 9(9), 3158. SCI 337 The ability of several density-functional theory methods to describe the kinetics and energetics of a series of ring-opening reactions of\u00a0cyclopropyl\u00a0and\u00a0cyclobutyl-type radicals was explored. PBE, B971 and B3LYP perform quite well in their ability to replicate experiment, […]<\/p>\n","protected":false},"author":73825,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[],"class_list":["post-539","post","type-post","status-publish","format-standard","hentry","category-uncategorized"],"_links":{"self":[{"href":"https:\/\/blogs.ubc.ca\/classroomartwork\/wp-json\/wp\/v2\/posts\/539","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/blogs.ubc.ca\/classroomartwork\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/blogs.ubc.ca\/classroomartwork\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/blogs.ubc.ca\/classroomartwork\/wp-json\/wp\/v2\/users\/73825"}],"replies":[{"embeddable":true,"href":"https:\/\/blogs.ubc.ca\/classroomartwork\/wp-json\/wp\/v2\/comments?post=539"}],"version-history":[{"count":9,"href":"https:\/\/blogs.ubc.ca\/classroomartwork\/wp-json\/wp\/v2\/posts\/539\/revisions"}],"predecessor-version":[{"id":3106,"href":"https:\/\/blogs.ubc.ca\/classroomartwork\/wp-json\/wp\/v2\/posts\/539\/revisions\/3106"}],"wp:attachment":[{"href":"https:\/\/blogs.ubc.ca\/classroomartwork\/wp-json\/wp\/v2\/media?parent=539"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/blogs.ubc.ca\/classroomartwork\/wp-json\/wp\/v2\/categories?post=539"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/blogs.ubc.ca\/classroomartwork\/wp-json\/wp\/v2\/tags?post=539"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}