Thermally induced inter-ring haptotropic rearrangements in π-complexes of molybdenum with nitrogen containing polyaromatic heterocycles: A DFT study.

Inter-ring haptotropic rearrangements (IRHRs) are well-known phenomena in fluxional ogranometallic chemistry. They are mainly observed for transition metal complexes with polyaromatic ligands (PALs), but are usually limited to PALs without heteroatoms. Here, we report DFT studies of recent experimentally observed IRHRs in heterocyclic complexes of Mo. Four different ligands (quinoline, isoquinoline, quinoxaline, and indolyl) have been investigated. Overall, structural and energetic trends agree well with available experimental data. In addition, mechanistic trends and heteroatom participation are discussed and elucidated to further understanding of IRHRs in heterocyclic polyaromatic complexes in particular, and haptotropic processes in general. [ABSTRACT FROM AUTHOR]