Premium
13 C and 15 N NMR spectra of aminobenzimidazoles in solution and in the solid state
Author(s) -
Ángeles García M.,
Claramunt Rosa M.,
Solčan Tomáš,
Milata Viktor,
Alkorta Ibon,
Elguero José
Publication year - 2009
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.2357
Subject(s) - tautomer , chemistry , chemical shift , nmr spectra database , solid state , spectral line , carbon 13 nmr , computational chemistry , crystallography , stereochemistry , physics , quantum mechanics
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.