Hg(II)与L-香草醛和L-精氨酸二元络合的量子化学方法(DFT)。

IF 2.4 Q3 CHEMISTRY, MULTIDISCIPLINARY Moroccan Journal of Chemistry Pub Date : 2021-10-18 DOI:10.48317/IMIST.PRSM/MORJCHEM-V9I3.28145
Mohammed Elhoudi
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引用次数: 0

摘要

通过基于DFT方法的量子计算表征,完成了L-卡瓦尼和L-精氨酸两种氨基酸与汞离子Hg(II)络合的实验研究。这项研究涵盖了中性态、去质子化态和络合态的电子、能量和结构方面。原子净电荷表明羧基、胍基和氨基的活性位点是氧原子和氮原子。事实上,L-卡瓦尼(Can)通过氨基和胍基产生稳定的双齿汞螯合物。Hg(Can)(H2 O)2、Hg(Can)2和Hg(OH)(H2 O)(Can。与氨基相比,金属配体与胍基和羧基的配位键更刚性;并且在L-精氨酸中与氨基形成的键比L-精氨碱更刚性。
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Quantum chemical approach (DFT) of the binary complexation of Hg(II) with L-canavanine and L-arginine.
The experimental study of the complexation of the two amino acids, L-canavanine, and L-arginine, with the mercuric ion Hg(II), was completed by the characterization by a quantum calculation based on the DFT method. This study covers electronic, energetic, and structural aspects in the neutral, deprotonated, and complexed states. The atomic net charges show that the active sites of the carboxyl, guanidyl, and amino groups are the oxygen and nitrogen atoms. In fact, the L-canavanine (Can) gave stable mercuric bidentate chelates via the amino and guanidyl groups. Hg(Can)(H 2 O) 2 , Hg(Can) 2 and Hg(OH)(H 2 O)(Can), while the L-arginine (Arg) resulted in engagement of carboxyl and amino groups to bidentate complexes: Hg(Arg)(H 2 O) 2 , Hg(Arg) 2 , Hg(Arg)(OH)(H 2 O). The metal-ligand coordination bond is more rigid with the guanidyl and carboxyl groups than with the amino group; and the bond formed with the amino group is more rigid in the L-canavanine than L-arginine.
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来源期刊
Moroccan Journal of Chemistry
Moroccan Journal of Chemistry CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
3.40
自引率
9.10%
发文量
0
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