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
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URI: http://hdl.handle.net/10835/7249
DOI: 10.1002/ejic.201801499
DOI: 10.1002/ejic.201801499
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2019-01-30Resumen
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.