title: Quantum chemical studies on the enantiomerization mechanism of several [Zn(py)3(tach)]2+ derivatives.
abstract: The enantiomerization mechanism of the trigonal-prismatic [Zn(py)(3)(tach)](2+) complex and several derivatives has been studied by applying DFT calculations (B3LYP/LANL2DZp). The enantiomerization pathways of [Zn(py(3)tach-X)](2+) (X = C, Si, Ge, N, P, As, O, S and Se) start from a distorted trigonal-prismatic C(3) symmetric ground state via an ideal trigonal-prismatic C(3v) structure to end up in a C(3)' symmetric image of the ground state. The activation energy and structural data of the complexes depend on electronic and steric factors. The activation barriers of the complexes decrease in the order [Zn(py(3)tach-Ge)](2+) > [Zn(py(3)tach-Si)](2+) > [Zn(py(3)tach-As)](2+) > [Zn(py(3)tach-Se)](2+) > [Zn(py(3)tach-P)](2+) > [Zn(py(3)tach-S)](2+) > [Zn(py(3)tach-C)](2+) > [Zn(py(3)tach-N)](2+) > [Zn(py(3)tach-O)](2+).
authors.affiliation: Inorganic Chemistry, Department of Chemistry and Pharmacy, University of Erlangen-Nürnberg, Egerlandstr. 1, 91058 Erlangen, Germany. Ralph.Puchta@chemie.uni-erlangen.de
authors.forename: Ralph
authors.initials: R
authors.lastname: Puchta
authors.forename: Basam M
authors.initials: BM
authors.lastname: Alzoubi
authors.forename: Roland
authors.initials: R
authors.lastname: Meier
authors.forename: Sabah I
authors.initials: SI
authors.lastname: Almuhtaseb
authors.forename: Markus
authors.initials: M
authors.lastname: Walther
authors.forename: Rudi
authors.initials: R
authors.lastname: van Eldik