Rotation of η2-Ligands around their Metal-Ligand bond axis
Hey everyone, I am working on a bit of a hobby project with orca. I want to investigate the rotational barrier of a η2-ethylene Ligand on an Fe(0) center. The whole complex is similar to Fe(CO)3(η2-C2H4)2 (ethylenes are substituted with COOMe in my model).
I have tried to perform relaxed potential surface scans along various dihedral angles with and without the help of Dummy atoms in order to get the correct rotation around the η2 coordination axis.
However nothing I tried yielded the desired outcome. It is always just the dummy atom slipping out of position or something similar, so I am asking here, if any of you have ever encountered a similar problem or whether you have any pointers for things to try.
Cheers and thanks for reading my essay😅