title: An efficient fluctuating charge model for transition metal complexes.
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.
authors.affiliation: Anorganisch-Chemisches Institut, Universität Heidelberg, INF 270, D-69120, Heidelberg, Germany. peter.comba@aci.uni-heidelberg.de
authors.forename: Peter
authors.initials: P
authors.lastname: Comba
authors.forename: Bodo
authors.initials: B
authors.lastname: Martin
authors.forename: Avik
authors.initials: A
authors.lastname: Sanyal
mesh_terms: D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D028561:Transition Elements / Q000737:chemistry*
chemical_list: D009942:Organometallic Compounds; D028561:Transition Elements