<i>Ab initio</i> methods at the DFT/B3LYP level modules in Gaussian 09 (GO9) were used to compare the stability, electrophilicity and chemical hardness of three isomers of diironhexacarbonyl complexes coupled to phenanthreneditholato ligand. The influence of the ring size of the compounds on their relative stabilities is described. Koopmans’s theorem is applied to study the global reactivity descriptors of the compounds using the energies of the frontier molecular orbitals. The isomer with the six membered ring is found to be the hardest, the most stable with about 26 kcal/mol lower in energy than the structure with the seven membered ring and it is the least electrophilic.

Comparative DFT study on the metallocyclic ring size, stability, and global reactivity indexes of three phenanthreneditholato-diironhexacarbonyl complexes

254th National Meeting (2017)

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