Multiwfn forum

splinter

Member

Registered: 2020-12-15

Posts: 8

Quantifying Covalency in Lanthanide Complexes

Hello,

I am studying lanthanide (viz., Ce, Yb, etc.) complexes composed of various ligands. I would like to understand the difference in electronic structure between different complexes, especially the nature of the interaction between the metal and a given ligand. One way to do that could be to understand the covalency between the metal and ligand qualitatively and quantitatively using QTAIM, as outlined in the following paper.

https://doi.org/10.1021/acs.inorgchem.6b00968

However, with the plethora of methods available in the Multiwfn software, I was wondering if there is any other analysis method that would be better (or more accurate) for quantifying the covalent character of a metal-ligand bond in lanthanide complexes.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,624

Website

Re: Quantifying Covalency in Lanthanide Complexes

Aside from QTAIM, these methods in Multiwfn are particularly worth to consider to use in this case:

Mayer bond order
Decomposition of Wiberg bond order into interaction between natural atomic orbitals
ETS-NOCV
Charge decomposition analysis (CDA)
Bond order density (BOD) and natural adaptive orbital (NAdO) analyses

Please search them in "Multiwfn quick start.pdf", you can quickly find relevant sections in Multiwfn manual.

splinter

Member

Registered: 2020-12-15

Posts: 8

Re: Quantifying Covalency in Lanthanide Complexes

Thank you for your suggestions. I will check them out.