Exploring EPR Parameters of ⁹⁹Tc Complexes for Designing New MRI Probes: Coordination Environment, Solvent, and Thermal Effects on the Spectroscopic Properties

Table 4

QTAIM parameters obtained at the hydrogen bond BCPs for the structures of 1-2(au) (structures 1: Complex 1 with water and 2: Complex 2 with water molecules).

Structure
	+0.033326	+0.120236	+0.149635	−0.031505	+0.030782	−0.000723
	+0.027099	+0.099372	+0.057624	−0.023879	+0.024361	+0.000482
	+0.014533	+0.049406	+0.477539	−0.009003	+0.010677	+0.001674
	+0.027257	+0.115545	+0.083698	−0.025766	+0.027326	+0.00156
	+0.019167	+0.076374	+0.094193	−0.015995	+0.017544	+0.001549
	+0.010155	+0.040305	+0.230208	−0.006249	+0.008162	+0.001913