(2,2′-Bipyridine)chlorido[diethyl (2,2′:6′,2′′-terpyridin-4-yl)phosphonate]ruthenium(II) hexafluoridophosphate acetonitrile/water solvate

(2,2′-Bipyridine)chlorido[diethyl (2,2′:6′,2′′-terpyridin-4-yl)phosphonate]ruthenium(II) hexafluoridophosphate acetonitrile/water solvate

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The cationic complex in the title compound, [RuCl(C10H8N2)(C19H20N3O3P)]PF6·0.83CH3CN·0.17H2O, is a water-oxidation precatalyst tom-of-finland functionalized for TiO2 attachment via terpyridine phosphonate.The The RuII atom in the complex has a distorted octahedral geometry due to the restricted bite angle [159.50 (18)°] of the terpyridyl ligand.

The dihedral angle between the least-squares planes of the terpyridyl and bipyridyl moieties is 86.04 (14)°.The mean Ru—N bond length for bipyridine is 2.064 (5) Å, with the bond opposite to Ru—Cl being 0.068 Å shorter.

For the substituted terpyridine, the mean Ru—N distance involving the outer N atoms trans to each other is 2.057 (6) Å, whereas the bond length involving the central N atom is 1.944 (5) Å.The Ru—Cl distance is 2.4073 (15) Å.

The P atom of the phosphonate group lies in the same plane as its adjacent pyridyl ring, with the ordinary character of the bond between P and Ctpy [1.801 (6) Å] allowing for free rotation of the terpyridine substituent around the P—Ctpy axis.The acetonitrile solvent molecule was refined to be disordered with two water molecules; occupancies for the acetontrile and water molecules were 0.831 (9) and 0.169 (9), respectively.

Also disordered was the PF6− counter-ion (over three positions) and Pendants one of the ethoxy substituents (with two positions).The crystal structure shows significant intra- and intermolecular H.X contacts, especially some involving the Cl− ligand.