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

Ángeles García M. | Zendy; Claramunt Rosa M. | Zendy; Solčan Tomáš | Zendy; Milata Viktor | Zendy; Alkorta Ibon | Zendy; Elguero José | Zendy

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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.

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