Theoretical investigations into trioxo group 7 compounds LRO3 with perfluorated ligands

Group 7 trioxides LRO3 with perfluorated ligands L (L = CF3, C5F5 and C6F5) 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 C6F5 compounds have short metal-carbon bond distances and are more stable than the η1-C5F5 and the CF3 compounds. The perfluorinated cyclopentadienyl compounds, C5F5MO3, all are η1 coordinated in contrast to the C5Me5MO3 homologues. Our calculations indicate that C6F5MnO3 might be a stable complex and therefore a promising target for future synthesis.

Density functional calculations show new and unusual coordination of trioxo group 7 compounds. An experimentally unknown spiecies is suggested as a viable target for synthesis.Figure optionsDownload as PowerPoint slide