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

✍ Scribed by M. Ángeles García; Rosa M. Claramunt; Tomáš Solčan; Viktor Milata; Ibon Alkorta; José Elguero

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
126 KB
Volume
47
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

The ^13^C [hexadeutero‐dimethylsulfoxide (DMSO‐d~6~), hexamethyl‐phosphoramide (HMPA)‐d~18~and solid‐state] and ^15^N (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.

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