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GIAO DFT 13 C/ 15 N chemical shifts in regioisomeric structure determination of fused pyrazoles
Author(s) -
Chimichi Stefano,
Boccalini Marco,
Matteucci Alessandra,
Kharlamov Sergey V.,
Latypov Shamil K.,
Sinyashin Oleg G.
Publication year - 2010
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.2633
Subject(s) - chemistry , chemical shift , density functional theory , computational chemistry , carbon 13 nmr , proton nmr , stereochemistry
The combined use of two‐dimensional NMR correlation experiments and gauge including atomic orbital density functional theory in 13 C NMR chemical shift (CS) calculations allowed reliable and simple structural determination of regioisomeric heterocyclic systems that originate from the reactions of acylquinolinones with substituted hydrazines. Moreover, the results of differential analysis between the calculated 15 N NMR CSs for hypothetical structures and the experimental data of the title azaheterocyclic systems were even more advantageous with respect to 13 C because there was no need for correlational analysis: structures of the regioisomeric compounds could be determined just by direct comparison. Copyright © 2010 John Wiley & Sons, Ltd.