DFT investigation of coupling constant anomalies in substituted β‐lactams

Abstract β‐lactams are a chemically diverse group of molecules with a wide range of biological activities. Having recently observed curious trends in 2 J HH coupling values in studies on this structural class, we sought to obtain a more comprehensive understanding of these diagnostic NMR parameters, specifically interrogating 1 J CH , 2 J CH , and 2 J HH , to differentiate 3‐ and 4‐monosubstituted β‐lactams. Further investigation using computational chemistry methods was employed to explore the geometric and electronic origins for the observed and calculated differences between the two substitution patterns.