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Issue 46, 2012
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Quantum chemical studies on the enantiomerization mechanism of several [Zn(py)3(tach)]2+ derivatives

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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(py3tach-X)]2+ (X = C, Si, Ge, N, P, As, O, S and Se) start from a distorted trigonal-prismatic C3 symmetric ground state via an ideal trigonal-prismatic C3v structure to end up in a C3′ 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(py3tach-Ge)]2+ > [Zn(py3tach-Si)]2+ > [Zn(py3tach-As)]2+ > [Zn(py3tach-Se)]2+ > [Zn(py3tach-P)]2+ > [Zn(py3tach-S)]2+ > [Zn(py3tach-C)]2+ > [Zn(py3tach-N)]2+ > [Zn(py3tach-O)]2+.

Graphical abstract: Quantum chemical studies on the enantiomerization mechanism of several [Zn(py)3(tach)]2+ derivatives

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Publication details

The article was received on 30 Jul 2012, accepted on 11 Sep 2012 and first published on 04 Oct 2012


Article type: Paper
DOI: 10.1039/C2DT31722B
Citation: Dalton Trans., 2012,41, 14151-14156
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    Quantum chemical studies on the enantiomerization mechanism of several [Zn(py)3(tach)]2+ derivatives

    R. Puchta, B. M. Alzoubi, R. Meier, S. I. Almuhtaseb, M. Walther and R. van Eldik, Dalton Trans., 2012, 41, 14151
    DOI: 10.1039/C2DT31722B

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