Question

I am working with a Iron square planar complex with ice{NH2-} and ice{OH-} ligands having cis and trans conformation. My question is how to theoretically/computationally calculate the ligand filed splitting of the orbitals of Fe specifically?

Answer 1

To calculate the ligand field splitting of the orbitals of Fe in a square planar complex with NH2- and OH- ligands, you can use crystal field theory. Strong-field ligands produce large splitting and favor low-spin complexes, while weak-field ligands result in a smaller splitting and favor high-spin complexes.

Step-by-step explanation:

When calculating the ligand field splitting of the orbitals of Fe in a square planar complex with NH2- and OH- ligands, you can use crystal field theory. Crystal field theory treats interactions between the metal and ligands as a simple electrostatic effect.

The magnitude of the splitting (Aoct) depends on the nature of the ligands. Strong-field ligands, such as NH2- and OH-, produce large splitting and favor low-spin complexes. Weak-field ligands result in a smaller splitting and favor high-spin complexes.