Computational studies of oxahalocarbene fragmentation: Convergence of theory and experiment

Authors
Yan, SQ Sauers, RR Moss, RA
Citation
Sq. Yan et al., Computational studies of oxahalocarbene fragmentation: Convergence of theory and experiment, ORG LETT, 1(10), 1999, pp. 1603-1606
Citations number
29
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
ORGANIC LETTERS
ISSN journal
15237060 → ACNP
Volume
1
Issue
10
Year of publication
1999
Pages
1603 - 1606
Database
ISI
SICI code
1523-7060(19991118)1:10<1603:CSOOFC>2.0.ZU;2-B
Abstract
B3LYP/6-31G* computed transition states and activation energies for the uni molecular and bimolecular fragmentation reactions of eight oxahalocarbenes (ROCX) are in good accord with the available experimental structure-reactiv ity behavior, supporting and amplifying the current mechanistic conception of these reactions.