Publication: (1H-Pyrazole-[kappa]N2)(2,2':6',2''-terpyridine-[kappa]3N,N',N'')platinum(II) bis(perchlorate) nitromethane monosolvate
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2011
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Structural Chemistry
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Abstract
The reaction between [PtCl(terpy)]·2H2O (terpy is 2,2':6',2''-terpyridine) and pyrazole in the presence of two equivalents of AgClO4 in nitromethane yields the title compound, [Pt(C3H4N2)(C15H11N3)](ClO4)2·CH3NO2, as a yellow crystalline solid. Single-crystal X-ray diffraction shows that the dicationic platinum(II) chelate is square planar with the terpyridine ligand occupying three sites and the pyrazole ligand occupying the fourth. The torsion angle subtended by the pyrazole ring relative to the terpyridine chelate is 62.4 (6)°. Density functional theory calculations at the LANL2DZ/PBE1PBE level of theory show that in vacuo the lowest-energy conformation has the pyrazole ligand in an orientation perpendicular to the terpyridine ligand (i.e. 90°). Seemingly, the stability gained by the formation of hydrogen bonds between the pyrazole NH group and the perchlorate anion in the solid-state structure is sufficient for the chelate to adopt a higher-energy conformation.