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I will indeed try both and see if I see a similar trend in my studies.
Thanks alot, once again!
Thank you for your prompt reply.
Actually, I am more interested in studying the nucleophilicities of the ligands, so f- but this is more or less the same story.
I like your idea of considering only the lower energy wavefunction (for either f+ or f-, I believe) to calculate the Fukui indices.
But I am not restrained to use the Fukui function, so I will look into the concept of ALIE as you suggested.
Would you say that for a given series of similar complexes, the use of f- would still be worth considering?
Hello Prof.,
I am calculating condensed Fukui indices (using NBO populations via Gaussian) for a series of inorganic complexes, in order to compare the relative electrophilicities of the metal centers, and the relative nucleophilicites of their ligands.
My problem is that I am not sure which multiplicity I should assign after adding r removing one electron. For instance, if we consider a d7 octahedral complex that is high spin (here a quartet), according to the ligand field theory, we have two filled t2g orbitals, one singly-occupied t2g orbitals, and two singly-occupied eg* orgbitals.
When calculating f+ indices, I need to add one electron, but I don’t know if I should calculate the energy of a quintet or of a triplet, i.e. adding one alpha or one beta electron, respectively. If we add one alpha electron, it will most likely spread over the ligand and the metal, but if we add one beta electron, it will, unsurprisingly, mostly locate on the metal center, on the third t2g orbital which was previously singly-occupied. This yields huge differences in terms of Fukui indices, one method giving f+ = 0.4, and the other f+ = 0.8 ; for the metal center.
So which of them should I use? Or should we use the average of both values, i.e. f+ = 0.55 ? Or do Fukui indices become meaningless in that case and they are not a good method to study the nucleophilic and electrophilic areas of such complexes?
Thanks in advance for your advice/comments on that matter, and thank you for your time dedicated to this forum, which is an amazing resource for all computational chemistry students.
Best regards!
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