DFT investigation of coupling constant anomalies in substituted ß-lactams.
Magn Reson Chem
; 62(8): 573-582, 2024 Aug.
Article
en En
| MEDLINE
| ID: mdl-38511664
ABSTRACT
ß-lactams are a chemically diverse group of molecules with a wide range of biological activities. Having recently observed curious trends in 2JHH coupling values in studies on this structural class, we sought to obtain a more comprehensive understanding of these diagnostic NMR parameters, specifically interrogating 1JCH, 2JCH, and 2JHH, to differentiate 3- and 4-monosubstituted ß-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.
Texto completo:
1
Bases de datos:
MEDLINE
Idioma:
En
Revista:
Magn Reson Chem
Asunto de la revista:
QUIMICA
Año:
2024
Tipo del documento:
Article
País de afiliación:
Estados Unidos