ABSTRACT
Transition metal complexes catalyze various useful reactions. Those catalytic cycles consist mostly of several common elementary processes and similar intermediates. This chapter provides the theoretical investigation of the transition state (TS) of such organometallic reactions as oxidative addition, reductive elimination, and insertion reactions. These reactions have been selected for discussion as typical organometallic reactions because all these reactions are involved in many catalytic cycles. From the point of view of theoretical chemistry there are many issues to be examined concerning the TS of organometallic reactions as follows: the correlation effects on the TS geometry and the activation energy, bonding nature, and the reliability of models adopted to mimic the real system. The oxidative addition reactions are of considerable importance in catalytic reactions because transition metal hydride, alkyl and silyl complexes produced through these reactions play the role of active species in many catalytic reactions.
