期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2017
卷号：8
期号：7
页码：2421-2427
出版社：University of Mohammed Premier Oujda
摘要：The experimental study of binary complexation of l-canavanine and l-arginine amino acids with Zn (II) was completed by a quantum approach. This examination is performed using calculations based on a semi-empirical method Austin Model 1 (AM1). It concerns the electronic, structural and energetic aspects to the neutral, deprotonated and complexed states of these molecules. We found that for both molecules that the three functional groups: carboxyl, guanidyl and amino may participate in the complexation of Zn (II) given the high negative net charges of the active sites of each group: oxygen atom of the carboxyl functional group and nitrogen of the amine and guanidyl functions. However, despite that the two molecules have similar structures; they have two different behaviors with Zn (II). In fact, the l-canavanine gave zinc chelates tridentate ZnCan (H2O)3 and ZnCan2 in which the molecule intervenes with the three functional groups. While the l-arginine gave two complexes: ZnArg(H2O)4 et ZnArg2(H2O)2. From a structural point of view, the optimized geometries are octahedral structures for all complexes. In addition, the formed coordinate-covalent bond ligand-metal is more rigid with the guanidyl and carboxyl groups compared to that with the amine functional group. Nevertheless, the bond formed between Zn (II) and amino group of the l-canavanine is more rigid to that formed with the l-arginine.
关键词：l;canavanine; l;arginine; binary complexation; Zn (II) ion; AM1.
