Interactions between indazole derivative and magnesium cations – NMR investigations and theoretical calculations

[Display omitted] •A new pyrazolylindazole derivative of potential anticancer activity was synthesized.•Magnesium complexation by the compound was studied by NMR and DFT calculations.•A new general approach was proposed for the determination of the complexation site. The paper describes a new NMR ap...

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Bibliographic Details
Published in:Journal of molecular structure 2013-09, Vol.1047, p.292-301
Main Authors: Kujawski, Jacek, Doskocz, Marek, Popielarska, Hanna, Myka, Anna, Drabińska, Beata, Kruk, Joanna, Bernard, Marek K.
Format: Article
Language:English
Subjects:
cations
Complexation
Derivatives
DFT calculations
Indazole derivatives
Ligands
Magnesium
Magnesium cation complexation
Mathematical models
Molecular structure
NMR spectroscopy
Nuclear magnetic resonance
nuclear magnetic resonance spectroscopy
Solvents
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Summary:[Display omitted] •A new pyrazolylindazole derivative of potential anticancer activity was synthesized.•Magnesium complexation by the compound was studied by NMR and DFT calculations.•A new general approach was proposed for the determination of the complexation site. The paper describes a new NMR approach for the determination of interaction sites between a heterocyclic ligand, like indazole, and magnesium ions. The method is based on the comparison of chemical shifts of indazole derivative before and after complexation with magnesium salt and is supported by DFT (B3LYP/6-31G(d,p) level of theory, solvent model PCM, IGLO-II basis set) theoretical calculations.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2013.05.011