15N NMR Studies of tautomerism

E Kolehmainen, B Ośmiałowski - International Reviews in Physical …, 2012 - Taylor & Francis
The literature related to 15N NMR studies of tautomerism is updated and discussed. The
15N NMR data show that the technique is applicable for both liquid and solid state (both …

Theoretical and experimental study of 15N NMR protonation shifts

VA Semenov, DO Samultsev… - Magnetic Resonance in …, 2015 - Wiley Online Library
A combined theoretical and experimental study revealed that the nature of the upfield
(shielding) protonation effect in 15N NMR originates in the change of the contribution of the …

Internal proton transfer in the external pyridoxal 5′-phosphate Schiff base in dopa decarboxylase

Y Lin, J Gao - Biochemistry, 2010 - ACS Publications
Combined quantum mechanical and molecular mechanical (QM/MM) simulations of dopa
decarboxylase have been carried out to elucidate the factors that contribute to the tautomeric …

A hybrid QM/MM simulation study of intramolecular proton transfer in the pyridoxal 5′-phosphate in the active site of transaminase: influence of active site interaction …

S Dutta Banik, A Chandra - The Journal of Physical Chemistry B, 2014 - ACS Publications
Pyridoxal 5′-phosphate (PLP) Schiff base, a versatile cofactor, exhibits a tautomeric
equilibrium that involves an intramolecular proton transfer between the N-protonated …

Controlled tautomerism: is it possible?

D Nedeltcheva‐Antonova… - … concepts and applications …, 2016 - Wiley Online Library
This chapter will consider most interesting and promising systems, where controlled shift in
the position of tautomeric equilibrium can be achieved in solution upon protonation or …

NBS mediated one-pot regioselective synthesis of 2, 3-disubstituted imidazo [1, 2-a] pyridines and their unambiguous characterization through 2D NMR and X-ray …

R Aggarwal, G Singh, D Sanz, RM Claramunt… - Tetrahedron, 2016 - Elsevier
A simple and mild protocol towards the regioselective synthesis of 1-aryl/heteroaryl-1-(2-
methylimidazo [1, 2-a] pyridin-3-yl) methanones has been developed by one-pot …

A theoretical study of the conformation, basicity and NMR properties of 2, 2′-, 3, 3′-and 4, 4′-bipyridines and their conjugated acids

I Alkorta, J Elguero, C Roussel - Computational and Theoretical Chemistry, 2011 - Elsevier
A theoretical study at the B3LYP/6-311++ G (d, p) level has been carried out on 2, 2′-, 3,
3′-and 4, 4′-bipyridines, as well as on their monoprotonated and diprotonated forms. The …

[PDF][PDF] Protonation effects on the chemical shifts of Schiff bases derived from 3-hydroxypyridin-4-carboxaldehyde

D Sanz, A Perona, RM Claramunt, E Pinilla, MR Torres… - Arkivoc, 2010 - arkat-usa.org
The behavior of Schiff bases derived from 3-hydroxypyridin-4-carboxaldehyde and two N-
aminoheterocycles in acid media is described. 1H, 13C, 15N NMR chemical shifts establish …

NMR studies of novel Schiff bases derived from L‐α‐amino methyl esters and 3‐hydroxypyridin‐4‐carboxaldehyde

A Perona, D Sanz, RM Claramunt… - Magnetic Resonance in …, 2008 - Wiley Online Library
Abstract Schiff bases of 3‐hydroxypyridin‐4‐carboxaldehyde and l‐α‐amino esters as well
as those derived from the structurally related amines lacking the ester function have been …

Thermodynamic and kinetic effects of Lewis acid complexation on a Schiff base present in two tautomeric forms

I Alkorta, J Elguero, PLA Popelier - Journal of Physical Organic …, 2011 - Wiley Online Library
The effect of complexation with Lewis acids on the tautomeric equilibrium of a derivative of
pyridoxal has been explored using density functional theory. Three complexation sites …