Molecular structure of substituted azoles, containing a biologically active heterocycle, and their complexes according to high-resolution NMR spectroscopy
https://doi.org/10.21285/2227-2925-2023-13-1-6-16
Abstract
The structure and composition of many-electron molecular systems were analysed by nuclear magnetic resonance (NMR) spectra obtained from hydrogen and carbon atom nuclei, NMR 1H and 13C. In some cases, quantum chemical calculations were carried out. In addition to 1N and 13C, NMR spectra from other nuclei were also used. The spatial and electronic structure of molecules of various classes containing heteroatoms (nitrogen, oxygen, sulphur, silicon and phosphorus), as well as various functional groups, were studied. A series of papers deal with coordination compounds (diamagnetic and paramagnetic), as well as complex compounds of a donor-acceptor type. Parameter domains of NMR spectra — chemical shifts and spin-spin interaction constants — were determined, including the values of long-range spin-spin interaction constants characteristic of the azole cycle and well-known functional groups that make up substituted imidazoles and pyrazoles. It was shown that the indicated parameters can be used to establish the spatial and electronic structure of newly synthesized compounds containing an azole heterocycle. The study involved the analysis of NMR spectra 1H and 13C of solutions of 1-vinylimidazole complexes with manganese, cobalt, nickel and copper chlorides, as well as with organylhalogenostannanes (C2H5)3 SnX. In a solution of paramagnetic complexes of 1-vinylimidazole with chlorides of elements of the first transition group, the coordinating atom proved to have an octahedral environment, with four ligand molecules occupying the equatorial position. The structure of the diamagnetic complexes of this azole with organylhalogenostannanes is a trigonal bipyramid. A method for studying molecular structures based on NMR in paramagnetic systems is proposed. Examples (derivatives of 1-substituted azoles) of using NMR spectra modified by ultrafine interaction for solving various problems related to the structure and intramolecular dynamics of many-electron systems are provided.
About the Author
V. K. Voronov
Irkutsk National Research Technical University
Russian Federation
Russian Federation
Vladimir K. Voronov - Dr. Sci. (Chemistry), Professor, Irkutsk National Research Technical University.
83, Lermontov St., Irkutsk, 664074
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Review
For citations:
Voronov V.K. Molecular structure of substituted azoles, containing a biologically active heterocycle, and their complexes according to high-resolution NMR spectroscopy. Proceedings of Universities. Applied Chemistry and Biotechnology. 2023;13(1):6-16. (In Russ.) https://doi.org/10.21285/2227-2925-2023-13-1-6-16
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