Hello,
I have a poor experience on hirshfeld charge analysis and I'd like to have your
opinion on this subject. I'm performing such analysis on systems containing
heavy elements (3+). I feel that the results are quite strange because they
depends too much from the atomic number of the elements and the initial charge.

My systems look like:

X3-M(III)-L (x=halogen, M=metal, L originally neutral ligand)

Now, depending from the metal-ligand interaction I should have small negative
or positive charge on L. But with hirshfeld analysis looks like that the trend
deos not depend from the M-L interaction. I always obtain that the charge on M
grows up with the atomic number and, as consequence, the charge on L became
less positive or more negative.

Have you got any similar trends?
Have you got an explication from a mathematical point of view?

Thank you
Valentina
Received on 2000-12-13 11:16:25