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Closed Access item Experimental measurements and theoretical calculations of the chemical shifts and coupling constants of three azines (benzalazine, acetophenoneazine and cinnamaldazine)

Authors:Silva, Artur M. S.
Sousa, Regina M. S.
Jimeno, M. Luisa
Blanco, Fernando
Alkorta, Ibon
Elguero, José
Keywords:NMR, H1, C13, N15, CPMAS, GIAO, benzalazine, acetophenoneazine, cinnamaldazine
Issue Date:2008
Publisher:John Wiley & Sons
Citation:Magnetic Resonance in Chemistry 46 (9) : 859–864 (2008)
Abstract:Three azines, two of them doubly labeled with 15N, 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.
Publisher version (URL):http://dx.doi.org/10.1002/mrc.2272
???metadata.dc.identifier.doi???:DOI 10.1002/mrc.2272
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