In this complex, the oxo, bipyridine ligand, and a triflate anion occupy equatorial positions, while the second triflate occupies the axial position trans to the phenyl ligand. It is worth noting that due to the strong trans influence of the phenyl ligand, the iodine center binds more weakly to the axial triflate than to the equatorial triflate. This is reflected in the longer I-O b bond distance within 1. Similarly, the strong trans influence of the oxo ligand results in unsymmetrical coordination of bipyridine, which is consistent with the longer distance between the I and N b atoms in comparison to the I and N a atoms. Other isomers are less stable than 1 by 1.6 kcal/mol (isomer 2), 4.7 kcal/mol (isomer 3), and 10.1 kcal/mol (isomer 4). The lower stability of five-coordinate ion pair 4 compared to other isomers indicates that the triflate ligand trans to the phenyl is more likely to remain bound to the iodine center (although weakly). We also found that the most stable structure 1 is resistant to complete dissociation of the bipyridine and triflate ligands. This is supported by the predicted endergonicity of these processes (Figure ). The same is true for other isomers (see Figures and).