TY - JOUR
T1 - Transition-state energy and position along the reaction coordinate in an extended activation strain model
AU - de Jong, G.T.
AU - Bickelhaupt, F.M.
PY - 2007
Y1 - 2007
N2 - We investigate palladium-induced activation of the C-H, C-C, C-F, and C-Cl bonds in methane, ethane, cyclopropane, fluoromethane, and chloromethane, using relativistic density functional theory (DFT) at ZORA-BLYP/TZ2P. Our purpose is to arrive at a qualitative understanding, based on accurate calculations, of the trends in activation barriers and transition state (TS) geometries (e.g. early or late along the reaction coordinate) in terms of the reactants' properties. To this end, we extend the activation strain model (in which the activation energy ΔE
AB - We investigate palladium-induced activation of the C-H, C-C, C-F, and C-Cl bonds in methane, ethane, cyclopropane, fluoromethane, and chloromethane, using relativistic density functional theory (DFT) at ZORA-BLYP/TZ2P. Our purpose is to arrive at a qualitative understanding, based on accurate calculations, of the trends in activation barriers and transition state (TS) geometries (e.g. early or late along the reaction coordinate) in terms of the reactants' properties. To this end, we extend the activation strain model (in which the activation energy ΔE
U2 - 10.1002/cphc.200700092
DO - 10.1002/cphc.200700092
M3 - Article
SN - 1439-4235
VL - 8
SP - 1170
EP - 1181
JO - ChemPhysChem
JF - ChemPhysChem
IS - 8
ER -
