Synthesis, crystal structure and DFT calculations of (2′,6′-difluoro-2,3′-bipyridine-κN 2)[2,6-difluoro-3-(pyridin-2-yl)phenyl-κ2 C 1,N 3]methylplatinum(II)

Abstract

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...F, C—H...N and C—H...π 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.