Journal of Physics: Conference Series
Volume 190
Number 1
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Luca Salassa et al 2009 J. Phys.: Conf. Ser. 190 012141 doi:10.1088/1742-6596/190/1/012141
Structure of [Ru(bpy)n(AP)(6-2n)]2+ homogeneous complexes: DFT calculation vs. EXAFS
Luca Salassa1, Diego Gianolio2, Claudio Garino2, Giovanni Salassa2, Elisa Borfecchia2, Tiziana Ruiu2, Carlo Nervi2, Roberto Gobetto2, Ranieri Bizzarri3, Peter J Sadler1 and Carlo Lamberti2
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This behavior is seems to be typical of the EXAFS technique. When several neighbors of the same chemical nature are located at close distances, there is a tendency to let the such distances to converge to a common value, see Bonino F, S Chavan, J G Vitillo, E Groppo, G Agostini, C Lamberti, P D C Dietzel, C Prestipino, S Bordiga 2008 Chem. Mater. 20 4957
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ROH2 is 0.23 Å longer than the values optimized in the ab initio calculations and 0.43 Å longer than the value optimized fitting the EXAFS data with the pure photo-dissociated phase (see Table 1). Analogously σOH2 is 4.5 times smaller than the value optimized fitting the EXAFS data with the pure photo-dissociated phase
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Structure of [Ru(bpy)n(AP)(6-2n)]2+ homogeneous complexes: DFT calculation vs. EXAFS
Luca Salassa et al 2009 J. Phys.: Conf. Ser. 190 012141
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