Published in
Springer Verlag, Structural Chemistry, 2(25), p. 683-690
DOI: 10.1007/s11224-014-0396-4
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Tautomerism, structure in solution and in the solid state of 1:9,5:10-anthradipyrazole
Journal article published in 2014 by
Ibon Alkorta 
,
José Elguero
,
José Elguero
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Abstract
By means of DFT calculations [B3LYP/6-311++G(d,p), GIAO], the properties of the three tautomers of 1:9,5:10-anthradipyrazole were analyzed and compared with Maspero’s crystal structures and NMR results. The agreement is fairly good and in agreement with indazole tautomers. Besides, the aromaticity of these interesting five-membered ring systems was explored.