Quantum chemical studies on the enantiomerization mechanism of several [Zn(py)3(tach)]2+ derivatives?
Dalton Transactions Pub Date: 2012-10-04 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
![Graphical abstract: Quantum chemical studies on the enantiomerization mechanism of several [Zn(py)3(tach)]2+ derivatives](http://scimg.chem960.com/usr/1/C2DT31722B.jpg)
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Journal Name：Dalton Transactions
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CAS no.: 89640-58-4
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