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Quantum chemical studies on the enantiomerization mechanism of several [Zn(py)(3)(tach)](2+) derivatives.
MedLine Citation:
PMID:  23034568     Owner:  NLM     Status:  Publisher    
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+).
Ralph Puchta; Basam M Alzoubi; Roland Meier; Sabah I Almuhtaseb; Markus Walther; Rudi van Eldik
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-10-4
Journal Detail:
Title:  Dalton transactions (Cambridge, England : 2003)     Volume:  -     ISSN:  1477-9234     ISO Abbreviation:  Dalton Trans     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-4     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101176026     Medline TA:  Dalton Trans     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Inorganic Chemistry, Department of Chemistry and Pharmacy, University of Erlangen-Nürnberg, Egerlandstr. 1, 91058 Erlangen, Germany.
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