L. Strzemecka, D. Maciejewska, Z. Urbańczyk-Lipkowska
Mar 12, 2003
Citations
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Influential Citations
10
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract The 2-N-allyl- 1 and (3-phenyl-allyl)- 2 (5-(2′-pyridyl)-[1,3,4]thiadiazol-2-yl)-amines were examined by the 1 H, 13 C, 15 N NMR spectroscopy, X-ray diffraction and B3LYP/6-31G(d, p) computations. It has been found that all compounds exist in the egzo –amino tautomeric form a in a solution and in a solid state. Two different positions of the H6 atom have been found in the crystals, enabling formation of the polar ribbons 1 and the centrosymmetric dimers 2 . The DFT calculations have shown the egzo –amino tautomeric form to be more stable than the egzo –imino form by 35 kJ/mol.