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

Table 3

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 2
Type	^1H [MHz]	^17O [MHz]
(PBE1PBE(H2O)//BP86 (H2O))	1.28	2.30
(PBE1PBE(H2O)/PCM//BP86 (H2O))	1.02	2.40
(MD(H2O)//MD(H2O))	1.41 ± 0.14	2.78 ± 0.31

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.