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Semiempirical and ab initio calculations on the alkaline hydrolysis of the β-lactam ring Influence of the solvent

✍ Scribed by J. Frau; J. Donoso; F. Muñoz; F.Garcia Blanco

Book ID
114142099
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
602 KB
Volume
390
Category
Article
ISSN
0166-1280

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Theoretical Calculations of β-Lactam Ant
Theoretical Calculations of β-Lactam Antibiotics. Part VII. Influence of the solvent on the basic hydrolysis of the β-lactam ring
✍ Juan Frau; Josefa Donoso; Francisco Muñoz; Francisco Gracia-Blanco 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 German ⚖ 571 KB

We used semi-empirical and ab initio calculations to investigate the nucleophilic attack of the OHion on the 8-lactam carbonyl group. Both allowed us to detect reaction intermediates pertaining to proton-transfer reactions rather than the studied reaction. We also used the PM3 semi-empirical method