Synthesis, crystal structure and DFT calculations of (2′,6′-difluoro-2,3′-bipyridine-κN²)[2,6-dmuoro-3-(pyr iain-2-yl)phenyl-κ²C¹,N³] methylplatinum(II)

초록

The title compound, [Pt(CH3)(C10H5F2N2)(C10H6F2N2)], displays a distorted cis-PtN2C2 square-planar geometry around the PtII ion consisting of the bidentate C,N chelating anion, a monodentate N-bonded neutral ligand and a methyl group. In the crystal, the molecules are linked by C-H center dot center dot center dot F, C-H center dot center dot N and C-H center dot center dot center dot pi interactions. Time-dependent density functional theory (TD-DFT) at the B3LYP level with the 6-311++G(d,p) basis set was applied to optimize the ground-state geometry. The electronic properties, such as excitation energies and the HOMO-LUMO gap energies, were calculated and compared to related structures.

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