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Semiempirical and ab initio Calculations on the Tautomerism of Pyrazolin-5-ones in the Gas Phase and in Solution

✍ Scribed by C. Krebs; Dr. W. Förster; Dr. H.-J. Köhler; Doz. Dr. C. Weiss; Dr. H.-J. Hofmann

Publisher: John Wiley and Sons
Year: 1982
Tongue: English
Weight: 277 KB
Volume: 324
Category: Article
ISSN: 1615-4150
DOI: 10.1002/prac.19823240517

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✦ Synopsis

Semiempirische und ab initio Berechnungen zur Tautomerie von Pyrazolin‐5‐onen in der Gasphase und in Lösung

Es werden die Ergebnisse einer durchgehend theoretischen Behandlung der Tautomeriegleichgewichte von Pyrazolin‐5‐onen vorgestellt. Der Formalismus beinhaltet die Berechnung der potentiellen Energie mit Hilfe des MNDO‐, STO‐3G‐ und 4‐31 G‐Verfahrens, die statistisch‐thermodynamische Behandlung der Gleichgewichte unter Zugrundelegung des MNDO‐Kraftfeldes und die Abschätzung des Lösungsmitteleinflusses mit Hilfe verschiedener klassischer und quantenchemischer Reaktionsfeldmodelle.

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