The molecular structure of the previously reported compound [Mo(CO) 3(η6-P3C3But 3)] has been determined by a single-crystal X-ray diffraction study. Syntheses and molecular structures are also described for the structurally related compounds [Mo(CO)3(η5-P3C 3But3)(Me)(Bun)], [Mo(CO) 3(η5-P3C3But 3)(H)(Bun)] and [Mo(CO)3(η4- P3C3But3(Me)(Bun)(H)(O) Li(THF)3]. Density functional calculations at the B3LYP/cc-pVDZ(-PP) and BP86/cc-pVDZ(-PP) levels have been carried out on the above complexes and the nature of the bonding between the different rings and molybdenum is discussed. 31P NMR spectroscopic evidence is presented for the existence of the novel complex [Mo(CO)3(η6-P 3C3But3)PtCl2(PEt 3)] in which the triphosphabenzene ring acts as an overall 8-electron donor to the two metal centres.
- Density functional calculations
ASJC Scopus subject areas
- Chemical Engineering(all)