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

2008/07/17 by Artur M. S. Silva, Regina M. S. Sousa, Regina Maria Silva Sousa +6 · 3 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · #Phenothiazines and Benzothiazines Synthesis and Activities #Synthesis and Characterization of Heterocyclic Compounds #Synthesis and Reactivity of Heterocycles

paper · doi:10.1002/mrc.2272

Abstract

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.

Citations

• NMR nomenclature. Nuclear spin properties and conventions for chemical shifts(IUPAC Recommendations 2001)
• Density-functional thermochemistry. III. The role of exact exchange

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