Structural characterisation of 2, 3-disubstituted pyrazines: NMR and X-ray crystallography

…, RM Claramunt, C López, E Pinilla, MR Torres…

Index: Farran, M. Angeles; Claramunt, Rosa M.; Lopez, Concepcion; Pinilla, Elena; Torres, M. Rosario; Elguero, Jose Journal of Molecular Structure, 2005 , vol. 741, # 1-3 p. 67 - 75

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Citation Number: 3

Abstract

2-Formyl-3-aminopyrazine (1), 2-acetyl-3-aminopyrazine (2) and 2-benzoyl-3- aminopyrazine (3) have been studied by multinuclear magnetic resonance spectroscopy in solution and in solid state. Amino-imine tautomerism in such derivatives has been discussed on the basis of the calculated stabilities of the different tautomers by the hybrid B3LYP/6- 31G** method. The crystalline structure of compound 3 has been solved, it belongs to the ...