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Experimental measurements and theoretical calculations of the chemical shifts and coupling constants of three azines (benzalazine, acetophenoneazine and cinnamaldazine)
Author(s) -
Silva Artur M. S.,
Sousa Regina M. S.,
Jimeno María Luisa,
Blanco Fernando,
Alkorta Ibon,
Elguero José
Publication year - 2008
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.2272
Subject(s) - chemistry , coupling constant , computational chemistry , chemical shift , coupling (piping) , nuclear magnetic resonance , quantum mechanics , physics , mechanical engineering , engineering
Three azines, two of them doubly labeled with 15 N, have been studied by multinuclear magnetic resonance in solution and in the solid state. The spectral parameters obtained by iterative analyses have been compared with DFT/B3LYP calculated values (absolute shieldings and coupling constants). The agreement is generally good. Some anomalies have been discussed in relation to the structure of these compounds. Copyright © 2008 John Wiley & Sons, Ltd.