Experimental measurements and theoretical calculations of the chemical shifts and coupling constants of three azines (benzalazine, acetophenoneazine and cinnamaldazine).
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.
Silva
Artur M S
AM
Department of Chemistry, University of Aveiro, 3810-193 Aveiro, Portugal.
Sousa
Regina M S
RM
Jimeno
María Luisa
ML
Blanco
Fernando
F
Alkorta
Ibon
I
Elguero
José
J
D001547:Benzaldehydes / Q000737:chemistry*; D003198:Computer Simulation; D006834:Hydrazines / Q000737:chemistry*; D006835:Hydrazones / Q000737:chemistry*; D007097:Imines / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods* / Q000592:standards*; D008956:Models, Chemical; D015394:Molecular Structure; D009587:Nitrogen Isotopes; D012015:Reference Standards; D013237:Stereoisomerism
D001547:Benzaldehydes; D006834:Hydrazines; D006835:Hydrazones; D007097:Imines; D009587:Nitrogen Isotopes; C532576:acetophenoneazine; C532577:cinnamaldazine; C085292:benzalazine