Theoretical Comparison of the Bonding in CpCr(CO)₂(NX) [X = O, S, Se, Te]

Molecular orbital calculations employing the PM3 model have been used to examine the bonding in the complexes CpCr(CO)₂(NX) (X = O, S, Se, Te). The previously established trend of increasing Cr-N interaction as X changes from O to S is demonstrated by these calculations, and found to extend to Se and Te. Bond lengths, bond orders, vibrational frequencies, and heats of reaction are used to support the conclusion that metal to ligand π-backbonding increases down the periodic chart from NO to NTe.

Keywords:

• Nitric Oxide
• Nitrosyl
• Thionitrosyl
• Selenium
• Tellurium
• Molecular Orbital Calculation