Unusual cleavage of P−C and C−H bonds of the P2N2ligand, in heteroleptic [Ni(P2N2)(diphosphine)]2+complexes under mild conditions, results in the formation of an iminium formyl nickelate featuring a C,P,P-tridentate coordination mode. The structures of both the heteroleptic [Ni(P2N2)(diphosphine)]2+complexes and the resulting iminium formyl nickelate have been characterized by NMR spectroscopy and single-crystal X-ray diffraction analysis. Density functional theory (DFT) calculations were employed to investigate the mechanism of the P−C/C−H bond cleavage, which involves C−H bond cleavage, hydride rotation, Ni−C/P−H bond formation, and P−C bond cleavage.
- C−H bond cleavage
- P−C bond cleavage
- density functional calculations
ASJC Scopus subject areas
- Organic Chemistry