Date of Award


Degree Name

Master of Science



First Advisor

Dr. Yirong Mo

Second Advisor

Dr. John Miller

Third Advisor

Dr. Ekkehard Sinn

Access Setting

Masters Thesis-Open Access


The bonding features in group 10 and 11 metal carbonyls Ni(CO), Pd(CO), Pt(CO), [Cu(CO)]+, [Ag(CO)]+, and [Au(CO)]+ have been studied with BLW method. The carbon monoxide is well known as both a π acceptor and a σ donor. The π back bonding and o bonding are synergistic in these metal carbonyl complexes, because the π donation from the metals polarizes the metals and creates a negative force field as an additional driving force on the σ donation from the carbon end of CO vice versa. The synergistic effect in the metal-carbonyl bonds can be described by decomposing the binding energy into several physically meaningful terms such as charge transfer, polarization, deformation, and Heitler-London energies. Of these energy terms, the charge transfer stabilization energy from the dx to the antibonding orbital 2π*(CO) and from 5σ(CO) to the empty dz2 is very important to elucidate this synergistic effect.

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