This relates to an EHMO study of Cb-Ni-CO (Cb = cyclobutadiene). The file cbco.txt contains the output for the ligand system Cb-CO. The file nicbco.txt contains the output for Ni(Cb)(CO).
(a) Draw the structure of the complex and label the Cartesian axes. What are the bond distances assumed?
(b) Draw an energy level diagram for Cb-CO and assign symmetry labels to the orbitals. Identify the MO’s of Cb and CO.
(c) Draw an energy level diagram for Ni(Cb)(CO). Is the molecule predicted to be paramagnetic? What is the ground state term symbol?
(d) Draw a correlation diagram to show the interaction between the ligand MO’s and metal d-orbitals to form the MO’s of the complex.
(e) Read and interpret the overlap population matrices.
(f) What does this calculation say about the charge separation in the complex?
(g) Does this compound exist? What complexes containing Ni and Cb are known?
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