ABSTRACT
Steric effects have been largely absent from the spectacular progress experienced by computational organometallic chemistry in the last decades. There is good reason for this. The methodological and computational struggle to properly de scribe the properties at transition metal centers leaves little space for the introduc tion of the bulky ligands responsible for steric effects. This situation is, however, currently changing, in part because of the entry of hybrid quantum mechanics/ molecular mechanics (QM/MM) methods into this field of chemistry.
