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. Author manuscript; available in PMC: 2017 Sep 19.
Published in final edited form as: Inorg Chem. 2016 Sep 7;55(18):9297–9305. doi: 10.1021/acs.inorgchem.6b01390

Figure 6.

Figure 6

Difference in hydration free energies between the SAP and TSAP isomers of LnDOTMA and LnDOTMA–(gly)4 complexes as determined by DFT calculations in aqueous solution. The solid lines are only intended to guide the eye.