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Title: 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
URI: http://hdl.handle.net/10261/34513
DOI: DOI 10.1002/mrc.2272
ISSN: 0749-1581
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