Recently I was asked about the possibility of modeling
complex formation reaction between metal cations (Mg2++, Zn2++,
etc.) and different complexing agents (EDTA, citric acid, etc.
anions) using semiempirical (or ab initio or DFT) calculations.
It seemed to me an interesting problem and so I looked for
literature references on this topic. So far I have not found
anything. Can some kind sound point me to relevant references?
And what is your opinion on such modeling - suggestions, tips,
I will summarize for the list if there will be something to
Peeter Burk, Ph.D. Jakobi 2, EE2400 Tartu, Estonia
Institute of Chemical Physics Phone (372-7) 441-453
Tartu University Fax (372-7) 441-453
Estonia E-mail peeter -AatT- chem.ut.ee