Synthesis, structure and molecular modeling of a ZnII-Phenolate complex as a model for ZnII-Containing tyrosinate metalloenzymes
We describe herein the synthesis, crystal structure and ¹H NMR properties of the mononuclear [ZnII(L-Br)].2H2O complex containing the hexadentate H2L-Br ligand (H2L-Br = N,N'-bis-(5-bromo-2-hydroxybenzyl)-N,N '-bis-(pyridin-2-ylmethyl)-ethane-1,2-diamine). DFT calculations demonstrate very good agreement between parameters calculated and those determined by X-ray crystallography, and reveal that only the phenolate groups of the H2L-Br ligand participate in the formation of the HOMO, while only one of the pyridine rings contributes to the LUMO formation.
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| Main Authors: | , , , , , , |
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| Format: | Digital revista |
| Language: | English |
| Published: |
Sociedade Brasileira de Química
2006
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| Online Access: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532006000200011 |
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