Sandwich complexes of ruthenium, and osmium with group 13 analogues of N-heterocyclic carbene ligands: Efficient future complexes to reduce carbon monoxide poisoning

Abstract

In the present work, sandwich complexes have been designed in line with a recent report [J. Organomet. Chem. 863 (2018), 54–59]. The electronic and thermodynamic properties of newly designed complexes are compared with ruthenocene (RuCp2), and osmocene (OsCp2). Such complexes are found to have sufficient stability in comparison to their corresponding metallocenes. Binding energy, and heterolytic bond dissociation energy of these complexes increase, with respect to the ‘ene’ centre, as we move from top to bottom along the group. Substitution of electron-donating moieties on these complexes increases their binding energy. Further, such complexes are investigated for application in reducing CO poisoning. Boron containing complexes can favorably bind CO molecules. Finally, TDDFT calculations have been performed to explore the excited state properties. Intramolecular charge transfer observed in boron containing complexes may be explored for applications in photovoltaics.