Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1410741 | Journal of Molecular Structure | 2011 | 7 Pages |
Abstract
3-Bromo-1-methyl-7-nitro-1H-indazole (1), 3-bromo-2-methyl-7-nitro-2H-indazole (2) and 3,7-dinitro-1(2)H-indazole (3) have been synthesized and characterized by X-ray diffraction, 13C and 15N NMR spectroscopy in solution and in solid-state. The dihedral angles obtained in the crystal structures are in good agreement with the molecular parameters calculated using DFT B3LYP calculations employing the 6-311++G(d,p) basis set. Compounds 1 and 2 present intermolecular halogen bonds between the bromine and the oxygen atoms of the nitro group and in compound 3 inter- and intramolecular hydrogen bonding exists.
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Authors
Pilar Cabildo, Rosa M. Claramunt, Concepción López, M. Ángeles GarcÃa, Marta Pérez-Torralba, Elena Pinilla, M. Rosario Torres, Ibon Alkorta, José Elguero,