Theoretical investigations into trioxo group 7 compounds LRO3 with perfluorated ligands
作者： Matthias Lein , Anton Hammerl , Holger L. Hermann , Peter Schwerdtfeger
DOI: 10.1016/J.POLY.2006.08.013
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摘要: Abstract Group 7 trioxides LRO3 with perfluorated ligands L (L = CF3, C5F5 and C6F5) are investigated using density based (BP86) wave-function (MP2) methods together energy-adjusted scalar relativistic pseudopotentials for the metal atoms Mn, Tc Re. The C6F5 compounds have short metal-carbon bond distances more stable than η1-C5F5 CF3 compounds. perfluorinated cyclopentadienyl compounds, C5F5MO3, all η1 coordinated in contrast to C5Me5MO3 homologues. Our calculations indicate that C6F5MnO3 might be a complex therefore promising target future synthesis.
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