V - MSpace at the University of Manitoba

spin–orbit coupling interactions are found to be energetically similar to interatomic
repulsions within such complexes [45].
Spin-orbit effect calculations are not applied in our investigation of UN4O12
complexes because we only work with uranium in its f 0 state. As for our study of
polypyrrolic macrocycles, spin-orbit effect calculations are deemed necessary for the
unrestricted spin states.
In addition, the calculation of redox potentials also utilize an ad hoc form to
account for spin-orbit effects called the Hay correction [58]. Hay corrections are based on
model spin-orbit configuration interaction (CI) calculations of the PuO2 n+ species, to
account for multiplet and spin-orbit effects not included in the single-configuration DFT
wave function.
2.3 Solvation Methods
2.3.1 COSMO and C–PCM
With a large portion of chemistry occurring within solution, the need to accurately
model the significant effects of solute–solvent interactions on molecular energies,
structures, and properties has become increasingly important.
The well-established polarizable continuum solvation models (PCMs) [4, 5]
utilize a bulk solvent representative of a structureless polarizable medium characterized
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