期刊论文详细信息
Journal of the Brazilian Chemical Society | |
Synthesis, structure and molecular modeling of a ZnII-Phenolate complex as a model for ZnII-Containing tyrosinate metalloenzymes | |
Assumpção, Aline Moreno Chagas1  Bortoluzzi, Adailton J.1  Lanznaster, Mauricio1  Gallardo, Hugo1  Machado, Sérgio P.1  Vencato, Ivo1  Neves, Ademir1  | |
关键词: ZnII-phenolate complex; crystal structure; 1H NMR; DFT calculation; | |
DOI : 10.1590/S0103-50532006000200011 | |
学科分类:化学(综合) | |
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】
Unknown
【 预 览 】
Files | Size | Format | View |
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RO201912050579902ZK.pdf | 243KB | download |