Ph.D. thesis Dr. de Jong

On April 24th, 2007, Dr. Theodoor de Jong successfully defended his Ph.D. thesis entitled
“Theoretical Studies on Catalytic Bond Activation”.
Dr. Theodoor de Jong was supervised by Dr. Matthias Bickelhaupt (promotor Prof. Dr. Evert Jan Baerends).
A PDF file of this thesis is available from the Ph.D. Theses section. Contact SCM to obtain a free paper copy in book form (limited availability).

A core concept in his thesis is the Fragment-oriented Design of Catalysts (FDC). In this approach the activity of a catalyst is understood in terms of its functional units, namely, the metal core plus the effect of the ligands. The ADF program was used in calculations on oxidative addition and reductive elimination reactions in which the transition metal palladium plays a central role.