Dear Readers,
Suppose I have two transition metal complexes coordinated with some organic ligand, and I want to find out which metal centre is more electron-rich in the complexes, then what type of calculation I need to do and how I can get this information from gaussian. A representative example is attached please let me know.
The simplest way would be to perform some sort of population analysis, but those may differ quite largely even with the same calculation.
If you want to go more sophisticated, you could use Bader's Atoms in Molecules (AIM) approach, see:
Article Atoms in Molecules
an other works by the same author. Then check out whether your preferred QC package has that method in stock. Here is also a synopsis:
https://www.schulz.chemie.uni-rostock.de/storages/uni-rostock/Alle_MNF/Chemie_Schulz/Computerchemie_3/advanced/aim_theory.pdf
Dear Jürgen Weippert thanks for your suggestions, can you please suggest me in AIM analysis what I have to look to gain information about the electron richness of metal.
If you are able to access atoms in molecules as presented by Weippert, you will be okay
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