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This content will become publicly available on August 1, 2025

Title: 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 in2JHHcoupling values in studies on this structural class, we sought to obtain a more comprehensive understanding of these diagnostic NMR parameters, specifically interrogating1JCH,2JCH, and2JHH, 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.  more » « less
Award ID(s):
2116395
PAR ID:
10531786
Author(s) / Creator(s):
; ; ; ; ; ; ;
Publisher / Repository:
Wiley
Date Published:
Journal Name:
Magnetic Resonance in Chemistry
Volume:
62
Issue:
8
ISSN:
0749-1581
Page Range / eLocation ID:
573 to 582
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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