Computational Study of Pharmacophores: ß-sultams

Mathew Barwick, Tareq Abu-Izneid, Igor Novak

Research output: Contribution to journalArticle

4 Citations (Scopus)
15 Downloads (Pure)

Abstract

The strain and resonance energies in ß-sultam derivatives have been calculated by using high-level ab initio method (G3/B3LYP) in order to resolve the question of the principal driving force affecting solvolysis of these new antibiotics. We found that only the combined effect of stabilizing (via amide or sulphonamide resonance interactions) and destabilizing (ring strain) influences can account for the observed rates of solvolysis in ß-lactams and ß-sultams.
Original languageEnglish
Pages (from-to)10993-10997
Number of pages5
JournalJournal of Physical Chemistry A
Volume112
Issue number43
DOIs
Publication statusPublished - 2008

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