An efficient fluctuating charge model for transition metal complexes
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Updated: May 12, 2026
Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
Peter Comba1, Bodo Martin, Avik Sanyal
1Anorganisch-Chemisches Institut, Universität Heidelberg, INF 270, D-69120, Heidelberg, Germany. peter.comba@aci.uni-heidelberg.de
Abstract:
A fluctuating charge model for transition metal complexes, based on the Hirshfeld partitioning scheme, spectroscopic energy data from the NIST Atomic Spectroscopy Database and the electronegativity equalization approach, has been developed and parameterized for organic ligands and their high- and low-spin Fe(II) and Fe(III), low-spin Co(III) and Cu(II) complexes, using atom types defined in the Momec force field. Based on large training sets comprising a variety of transition metal complexes, a general parameter set has been developed and independently validated which allows the efficient computation of geometry-dependent charge distributions in the field of transition metal coordination compounds.
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