Synthesis, structure and molecular modeling of a ZnII-Phenolate complex as a model for ZnII-Containing tyrosinate metalloenzymes

Journal of the Brazilian Chemical Society

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