Ontology highlight
ABSTRACT:
SUBMITTER: Garcia Y
PROVIDER: S-EPMC2730358 | biostudies-literature | 2009 May
REPOSITORIES: biostudies-literature
Garcia Yeimy Y Schoenebeck Franziska F Legault Claude Y CY Merlic Craig A CA Houk K N KN
Journal of the American Chemical Society 20090501 18
Selectivity of the palladium-catalyzed cross-coupling reactions of heterocycles bearing multiple identical halogens is mainly determined by the relative ease of oxidative addition. This is related to both the energy to distort the carbon halogen bond to the transition-state geometry (related to the CX bond-dissociation energy) and to the interaction between the heterocycle pi* (LUMO) and PdL(2) HOMO (J. Am. Chem. Soc. 2007, 129, 12664). The computed bond dissociation energies of a larger series ...[more]