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

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...

Full description

Saved in:
Bibliographic Details
Published in:Magnetic resonance in chemistry 2009-02, Vol.47 (2), p.100-104
Main Authors: Ángeles García, M., Claramunt, Rosa M., Solčan, Tomáš, Milata, Viktor, Alkorta, Ibon, Elguero, José
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:0749-1581
1097-458X
DOI:10.1002/mrc.2357