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

Table 1

Calculated hyperfine coupling constants () [MHz] for static equilibrium structure () and for the structures selected during the MD simulation .

[Mn(H2O)6]^2+
Type	Method	^1H [MHz]	^17O [MHz]
(PBE1PBE (H2O)//BP86 (H2O))	EPR-III	0.62	1.98
	AUG-cc-pVTZ-J	0.76	3.14
(PBE1PBE(H2O)/PCM//BP86 (H2O))	EPR-III	0.23	2.08
	AUG-cc-pVTZ-J	0.66	1.41
(MD(H2O)//MD(H2O))	EPR-III	0.81 ± 0.10	2.23 ± 0.83
	AUG-cc-pVTZ-J	1.00 ± 0.10	4.96 ± 0.90
Experimental^40		0.81	5.38

Standard deviations values. values for ¹⁷O and ¹H correspond to average values for all water molecules present in the system. average values for the 40 conformations selected of MD.