Journal of the Brazilian Chemical Society | |
Synthesis, structure and molecular modeling of a ZnII-Phenolate complex as a model for ZnII-Containing tyrosinate metalloenzymes | |
Mauricio Lanznaster1  Ademir Neves1  Ivo Vencato1  Adailton J. Bortoluzzi1  Hugo Gallardo1  Sérgio P. Machado1  Aline Moreno Chagas Assumpção1  | |
关键词: ZnII-phenolate complex; crystal structure; 1H NMR; DFT calculation; | |
DOI : 10.1590/S0103-50532006000200011 | |
来源: SciELO | |
【 摘 要 】
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.
【 授权许可】
CC BY
All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License
【 预 览 】
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