Dimethyl sulfoxide as a strongly coordinating solvent: 3′,4′-dihydroxyflavone-Cu(II)-DMSO system case study

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 stud...

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Published inActa Chimica Slovaca Vol. 13; no. 2; pp. 1 - 11
Main Authors Šimunková, Miriama, Malček, Michal
Format Journal Article
LanguageEnglish
Published Bratislava Sciendo 01.10.2020
De Gruyter Poland
Subjects
Charge distribution
coordination chemistry
Coordination compounds
Density Functional Theory
Dimethyl sulfoxide
DMSO
QTAIM analysis
Quantum theory
solvent effect
Solvents
Sulfoxides
Transition metals
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Summary: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.
ISSN:1337-978X
1339-3065
1337-978X
DOI:10.2478/acs-2020-0022