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. Author manuscript; available in PMC: 2014 Aug 28.
Published in final edited form as: J Am Chem Soc. 2013 Aug 15;135(34):12707–12721. doi: 10.1021/ja4049493

Figure 1. In silico DFT structure predictions.

Figure 1

a, 8-coordinate structure of [Lu(octapa)]−. b, 9-coordinate structure of [Lu(octapa)(H2O)]−, as well as the MEP polar-surface area maps (bottom) predicting the charge distribution over the solvent-exposed surface of the metal complexes (red = negative, blue = positive, representing a maximum potential of 0.254 au and a minimum of −0.254 au, mapped onto electron density isosurfaces of 0.002 Å−3), demonstrating very little difference between the 8- and 9-coordinate solution structures in terms of both geometry and charge distribution, suggesting little change in physical properties between the 8- and 9-coordinate geometries.