Abstract
AbstractA density functional theory (DFT) study of carbonhydrogen versus carbonheteroatom bond activation is presented. Heteroatom groups (X) investigated include X = F, Cl, OH, SH, NH2, PH2. The activating model complex is a prototypical d0 zirconium‐imide. While CX activation has a thermodynamic advantage over CH activation, the former has been found to have a kinetic advantage. Implications for catalytic hydrocarbon functionalization and phosphine–ligand degradation are discussed. The present results for a high‐valent metal complex are compared/contrasted with low‐valent bond activating complexes. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
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