“Ring-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 cyclopropyl and cyclobutyl-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 α-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.
(Description Source: National Library of Medicine) 2011 (9).
Authors
Gino DiLabio 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.
Iain D. Mackie works for the National Institute for Nanotechnology, National Research Council of Canada
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Organic & Biomolecular Chemistry
ISSN: 14770520
EISSN: 14770539
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