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

Puchta R, Alzoubi B, Meier R, Almuhtaseb SI, Walther M, van Eldik R (2012)

Publication Type: Journal article

Publication year: 2012

Journal

Book Volume: 41

Pages Range: 14151-14156

Journal Issue: 46

DOI: 10.1039/c2dt31722b

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⁺ . © 2012 The Royal Society of Chemistry.

Authors with CRIS profile

Involved external institutions

Al-Balqa` Applied University Jordan (JO)

How to cite

APA:

Puchta, R., Alzoubi, B., Meier, R., Almuhtaseb, S.I., Walther, M., & van Eldik, R. (2012). Quantum chemical studies on the enantiomerization mechanism of several [Zn(py)3(tach)]2+ derivatives. Dalton Transactions, 41(46), 14151-14156. https://doi.org/10.1039/c2dt31722b

MLA:

Puchta, Ralph, et al. "Quantum chemical studies on the enantiomerization mechanism of several [Zn(py)3(tach)]2+ derivatives." Dalton Transactions 41.46 (2012): 14151-14156.

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