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A one-dimensional supramolecular chain based on [H2V10O28]4− units decorated with 4-dimethylaminopyridinium ions: an experimental and theoretical characterization

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Abstract

The compound [DMAPH]4[H2V10O28]·5H2O (1), where DMAPH is a 4-dimethylaminopyridinium ion [C7H11N2]+, crystallized in a monoclinic cell (space group P21/n). The X-ray analysis revealed that the protic units [H2V10O28]4− are linked via cyclic double hydrogen bonds forming a 1D supramolecular structure along the [010] direction, which is decorated by DMAPH cations via close N–H⋯O contacts (dH⋯O = 1.88 Å). The experimental IR and Raman spectra of this compound are characterized by strong and medium bands in the 1000–400 cm−1 region, attributed to stretching and bending modes of the V–O bonds. DFT-D3/CPCM methods were used to further study the vibrational modes of both [V10O28]6− and [H2V10O28]4− anions and also of compound 1. For all compounds, the region of 990–860 cm−1 showed the modes corresponding to the symmetric V–O–H bending coupled with the V[double bond, length as m-dash]O stretching of the decavanadate moiety. Aqueous 51V NMR spectroscopy showed the classical resonances for the V5+ octahedral centers found in the decavanadate ion. Non-covalent interactions in the supramolecular structure were studied by analysis of topological parameters by QTAIM. The nature of the [H2V10O28]4− unit as a donor/acceptor group was explored using 2D-fingerprint plots obtained from the molecular Hirshfeld surface. Given the structural characteristics of [DMAPH]4[H2V10O28]·5H2O, it could be suggested that this compound could act as a slow releasing prodrug of the decavanadate ion, species that have been useful as an antidiabetic agent in type 1 and type 2 rat models of diabetes mellitus.

Graphical abstract: A one-dimensional supramolecular chain based on [H2V10O28]4− units decorated with 4-dimethylaminopyridinium ions: an experimental and theoretical characterization

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Publication details

The article was received on 28 Apr 2019, accepted on 05 Aug 2019 and first published on 05 Aug 2019


Article type: Paper
DOI: 10.1039/C9NJ02097G
New J. Chem., 2019, Advance Article

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    A one-dimensional supramolecular chain based on [H2V10O28]4− units decorated with 4-dimethylaminopyridinium ions: an experimental and theoretical characterization

    E. Sánchez-Lara, B. Martínez-Valencia, N. D. Corona-Motolinia, B. L. Sanchez-Gaytan, M. E. Castro, S. Bernès, M. A. Méndez-Rojas, F. J. Meléndez-Bustamante and E. González-Vergara, New J. Chem., 2019, Advance Article , DOI: 10.1039/C9NJ02097G

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