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

Table 2

Calculated hyperfine coupling constants () [MHz] for static equilibrium structure and for the structures selected during the MD simulation with aug-cc-pVTZ-J level.

Complex 1
Type	^1H [MHz]	^17O [MHz]
(PBE1PBE(H2O)//BP86 (H2O))	0.89	3.39
(PBE1PBE(H2O)/PCM//BP86 (H2O))	0.84	3.79
(MD(H2O)//MD(H2O))	1.07 ± 0.16	1.50 ± 0.65

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.