Theoretical and experimental study of the transformation of 2-pyridone-5-amide into nitrile
- Authors: Koval’ Y.I.1, Okul’ E.M.1, Yatsenko A.V.1, Babaev E.V.1, Polyakova I.N.2, Rybakov V.B.1
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Affiliations:
- Department of Chemistry
- Kurnakov Institute of General and Inorganic Chemistry
- Issue: Vol 91, No 2 (2017)
- Pages: 246-251
- Section: Nanomaterials and Environment
- URL: https://journals.rcsi.science/0036-0244/article/view/169230
- DOI: https://doi.org/10.1134/S0036024417020182
- ID: 169230
Cite item
Abstract
Molecular and crystal structures of 2,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide (1), 2,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carbonitrile (2), and 2-chloro-4,6-dimethylniсotinonitrile (3), which are the products of sequential transformations, are studied by means of single crystal diffraction. The procedure for synthesizing each compound is described. All of the compounds are characterized using IR and 1H NMR spectra. Possible reaction pathways are simulated using the density functional theory (DFT).
About the authors
Ya. I. Koval’
Department of Chemistry
Email: okulem@struct.chem.msu.ru
Russian Federation, Moscow, 119991
E. M. Okul’
Department of Chemistry
Author for correspondence.
Email: okulem@struct.chem.msu.ru
Russian Federation, Moscow, 119991
A. V. Yatsenko
Department of Chemistry
Email: okulem@struct.chem.msu.ru
Russian Federation, Moscow, 119991
E. V. Babaev
Department of Chemistry
Email: okulem@struct.chem.msu.ru
Russian Federation, Moscow, 119991
I. N. Polyakova
Kurnakov Institute of General and Inorganic Chemistry
Email: okulem@struct.chem.msu.ru
Russian Federation, Moscow, 117901
V. B. Rybakov
Department of Chemistry
Email: okulem@struct.chem.msu.ru
Russian Federation, Moscow, 119991