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13C and 15N NMR spectra of aminobenzimidazoles in solution and in the solid state

AuthorsGarcía, M. A.; Claramunt, Rosa M.; Solcan, T.; Milata, V.; Alkorta, Ibon CSIC ORCID; Elguero, José CSIC ORCID
Issue Date2009
PublisherJohn Wiley & Sons
CitationMagnetic Resonance in Chemistry 47: 100- 104 (2009)
AbstractThe 13C [hexadeutero-dimethylsulfoxide (DMSO-d6), hexamethyl-phosphoramide (HMPA)-d18 and solid-state] and 15N (solid-state) NMR spectra of six C-aminobenzimidazoles have been recorded. The tautomerism of 4(7)-aminobenzimidazoles and 5(6)- aminobenzimidazoles has been determined and compared with B3LYP/6-311++G(d,p) calculations confirming the clear predominance of the 4-amino tautomer and the slight preference for the 6-amino tautomer. GIAO-calculated absolute shieldings compare well with experimental chemical shifts. Copyright © 2008 John Wiley & Sons, Ltd.
Identifiersdoi: 10.1002/mrc.2357
issn: 0749-1581
e-issn: 1097-458X
Appears in Collections:(IQM) Artículos
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