氮化镁配合物[Mg(H2O)6]2+和[[Mg(H2O)6](H2O)n]2+的自然键轨道分析n = 1 - 4

IF 1.1 Q4 BIOPHYSICS AIMS Biophysics Pub Date : 2023-01-01 DOI:10.3934/biophy.2023009
Ganesh Prasad Tiwari, S. Adhikari, H. P. Lamichhane, D. K. Chaudhary
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引用次数: 0

摘要

金属离子在人体内无处不在,对生物化学反应至关重要。金属离子配合物及其电荷转移性质的研究将为药物设计提供有益的成果,并可能有助于该领域的扩展。在这方面,研究从配体到金属离子配合物的电荷传输性质及其稳定性在医学领域至关重要。在这项工作中,DFT技术已被应用于分析电子从水配体到核心金属离子的离域。在近似的B3LYP水平上,对前五个不同的配合物[Mg(H2O)6]2+和[[Mg(H2O)6](H2O)n]2+进行了自然键轨道(NBO)分析;N = 1-4。在6-311++G(d, p)的高碱基组下对配合物进行了优化和检测。在配合物[Mg(H2O)6]2+中,配体向金属离子的自然电荷输运量为0.179e,最大稳定能为22.67 kcal/mol。当镁离子在第1配位球中接近H2O配体的氧原子时,杂化轨道中p轨道的给能增加。水配体的存在增加了配合物的自然电荷转移,降低了配合物的稳定能。这可能是由于配与金属的相互作用。
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Natural bond orbital analysis of dication magnesium complexes [Mg(H2O)6]2+ and [[Mg(H2O)6](H2O)n]2+; n=1-4

The metal ion is ubiquitous in the human body and is essential to biochemical reactions. The study of the metal ion complexes and their charge transfer nature will be fruitful for drug design and may be beneficial for the extension of the field. In this regard, investigations into charge transport properties from ligands to metal ion complexes and their stability are crucial in the medical field. In this work, the DFT technique has been applied to analyze the delocalization of electrons from the water ligands to a core metal ion. At the B3LYP level of approximation, natural bond orbital (NBO) analysis was performed for the first five distinct complexes [Mg(H2O)6]2+ and [[Mg(H2O)6](H2O)n]2+; n = 1-4. All these complexes were optimized and examined with the higher basis set 6-311++G(d, p). In the complex [Mg(H2O)6]2+, the amount of natural charge transport from ligands towards the metal ion was 0.179e, and the greatest stabilization energy was observed to be 22.67 kcal/mol. The donation of the p orbitals in the hybrid orbitals was increased while approaching the oxygen atoms of H2O ligands in the 1st coordination sphere with the magnesium ions. The presence of water ligands within the 2nd coordination sphere increased natural charge transfer and decreased the stabilizing energy of the complexes. This may be due to the ligand-metal interactions.

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来源期刊
AIMS Biophysics
AIMS Biophysics BIOPHYSICS-
CiteScore
2.40
自引率
20.00%
发文量
16
审稿时长
8 weeks
期刊介绍: AIMS Biophysics is an international Open Access journal devoted to publishing peer-reviewed, high quality, original papers in the field of biophysics. We publish the following article types: original research articles, reviews, editorials, letters, and conference reports. AIMS Biophysics welcomes, but not limited to, the papers from the following topics: · Structural biology · Biophysical technology · Bioenergetics · Membrane biophysics · Cellular Biophysics · Electrophysiology · Neuro-Biophysics · Biomechanics · Systems biology
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