Magnetic Resonance in Chemistry, Year (2023-3)

Title : ( Tautomerism of Pyridinylbutane‐1,3‐diones. An NMR and DFT study. )

Authors: Poul Erik Hansen , Vahidreza Darugar , Mohamad Vakili , Fadhil S. Kamounah ,

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The three possible 1-(n-pyridinyl)butane-1,3-diones (nPM) have been synthesized. Structures, tautomerism, and conformations are investigated by means of DFT calculations. 1H and 13C NMR spectra are assigned and deuterium isotope effects on 13C chemical shifts have been measured. Analysis of the isotope effects leads to the equilibrium constants of the keto-enol tautomers. Some interesting differences are seen between the three compounds and to the phenyl analogues. The isotope effects can also rank the hydrogen bonds of the compounds with the one with nitrogen in 3 position of the pyridine ring as the weakest. Structures, conformers, energies, and NMR nuclear shieldings are calculated using DFT calculations at the B3LYP/6-311++G(d,p) level.


, Pyridinylbutane-1, 3-dionesو NMR, DFT, deuterium isotope effects
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author = {پاول اریک هنسن and Darugar, Vahidreza and Vakili, Mohamad and فدهیل اس کامونه},
title = {Tautomerism of Pyridinylbutane‐1,3‐diones. An NMR and DFT study.},
journal = {Magnetic Resonance in Chemistry},
year = {2023},
month = {March},
issn = {0749-1581},
keywords = {Pyridinylbutane-1;3-dionesو NMR; DFT; deuterium isotope effects},


%0 Journal Article
%T Tautomerism of Pyridinylbutane‐1,3‐diones. An NMR and DFT study.
%A پاول اریک هنسن
%A Darugar, Vahidreza
%A Vakili, Mohamad
%A فدهیل اس کامونه
%J Magnetic Resonance in Chemistry
%@ 0749-1581
%D 2023