SMD optimizations of the MOI were performed in Orca with B3LYP/aug-cc-pVDZ using the water and THF solvent models. Initial geometries were constructed to take advantage of the symmetry of the MOI. Four systems were found with water, presented in Figure , and five with THF, presented in Figure . The fifth structure has the THF placed over the MOI ring. CREST analyses found that across the water systems, the nh1nh1 ′ position was preferred, with the nh1 system being the second most favorable. For THF, the energetically favorable systems were found at the nh1nh1 ′ , nh1, and ring positions. In the gas phase, the MOI presented a C 2 symmetry. In all water systems, the water molecule held its C 2v symmetry. Across the THF systems, the THF molecule showed a C 2 symmetry, with the sole exception of the ring position, in which the THF molecule showed C s symmetry. From Table , it can be seen that the dihedral angles in the ring of the MOI (Figure ) remain relatively flat regardless of solvent location, which is perhaps expected of an aromatic system. It may be noted that the nh1nh1 ′ position in both the THF and water systems holds the lowest dihedral values; however, when each of these systems is optimized with the dihedral angles in Table constrained to zero, no system presents a difference in energy greater than 1 kcal mol -1 , indicating the ring is essentially planar across all systems.