二甲基亚砜作为强配位溶剂:3 ',4 ' -二羟黄酮- cu (II)-DMSO体系的案例研究

IF 0.9 Q4 CHEMISTRY, MULTIDISCIPLINARY Acta Chimica Slovaca Pub Date : 2020-10-01 DOI:10.2478/acs-2020-0022
Miriama Šimunková, Michal Malček
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引用次数: 3

摘要

摘要:二甲基亚砜(DMSO)是一种非质子有机溶剂,由于其溶解极性和非极性化合物的能力而广泛应用于实验室实践。然而,DMSO通常也被认为是一种强配位溶剂,特别是对含过渡金属的配合物。在本研究中,采用密度泛函理论(DFT),利用DMSO外显分子存在下的3 ',4 ' -二羟黄酮-Cu(II)配合物组成的模型体系,尝试估计DMSO对Cu(II)离子的配位能力。在分子原子量子理论(QTAIM)的框架内研究了Cu-DMSO化学相互作用(即Cu-O键)的性质。采用Mulliken居群和QTAIM分析考察了DMSO配位对Cu(II)离子电荷和自旋分布的影响。
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Dimethyl sulfoxide as a strongly coordinating solvent: 3′,4′-dihydroxyflavone-Cu(II)-DMSO system case study
Abstract Dimethyl sulfoxide (DMSO) is an aprotic organic solvent widely used in laboratory practice due to its ability to dissolve both polar and nonpolar compounds. However, DMSO is also commonly known as a strongly coordinating solvent, especially towards transition metal containing complexes. In this study, estimation of the coordination ability of DMSO towards the Cu(II) ion was attempted, employing a model system composed of 3′,4′-dihydroxyflavone-Cu(II) complex in the presence of explicit DMSO molecules, using the density functional theory (DFT). Nature of the Cu-DMSO chemical interaction (i.e. Cu-O bonding) was studied within the framework of quantum theory of atoms in molecules (QTAIM). Impact of DMSO coordination on the charge and spin distribution at Cu(II) ion was inspected using Mulliken population and QTAIM analysis.
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Acta Chimica Slovaca
Acta Chimica Slovaca CHEMISTRY, MULTIDISCIPLINARY-
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