Theoretical investigations into trioxo group 7 compounds LRO 3 with perfluorated ligands

Abstract

Group 7 trioxides LRO 3 with perfluorated ligands L (L = CF 3, C 5F 5 and C 6F 5) are investigated using density based (BP86) and wave-function based (MP2) methods together with energy-adjusted scalar relativistic pseudopotentials for the metal atoms Mn, Tc and Re. The C 6F 5 compounds have short metal-carbon bond distances and are more stable than the η 1-C 5F 5 and the CF 3 compounds. The perfluorinated cyclopentadienyl compounds, C 5F 5MO 3, all are η 1 coordinated in contrast to the C 5Me 5MO 3 homologues. Our calculations indicate that C 6F 5MnO 3 might be a stable complex and therefore a promising target for future synthesis.