The Interaction of Water with cis and trans {Ru(bpy)2(PTA)2}2+ (PTA = 1,3,5-Triaza-7-phosphaadamantane) Studied by Neutron Scattering and Ab Initio Calculations

Abstract

The nature of the interaction of water molecules with cis-[Ru(bpy)2(PTA)2]Cl2 (1Cl2) and trans-[Ru(bpy)2(PTA)2]F2 (2F2) in aqueous solution was studied using neutron scattering and electronic structure calculations. Both complexes were obtained in grams by a new synthetic procedure, and their response to UV/Vis radiation was examined using calculations. The new complex 2F2 was characterised by elemental analysis, NMR and IR spectroscopy. Complex 2F2 was also fully characterised by single-crystal X-ray diffraction. An analysis based on neutron diffraction data and ab initio calculations was used to study the solvent distribution around the two complexes, and to link the solvent environment to specific features in the optical response of their solutions.