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Electrostatic potentials of molecules and prediction of the lewis acid-base properties of solvents, part II. Application of electrostatic parameters

Elektrostatische Potentiale von Molekülen und Voraussage von Lewis-Säure-Base-Eigenschaften von Lösungsmitteln, 2. Mitt.: Anwendung elektrostatischer Parameter

  • Anorganische Und Physikalische Chemie
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Monatshefte für Chemie / Chemical Monthly Aims and scope Submit manuscript

Summary

Electrostatic parameters,UN andUP, introduced previously, have been applied to predict solvent acid and base properties. TheUN parameter correlates well with the electrostatic component of solvent basicity. This parameter also significantly improves correlations between Koppel-Paju, Kamlet-Taft and Gutmann basicity scales. TheUP parameter combined with Mullikan charges at hydrogen atoms of the solvent molecules allows an estimation of solvent acidity parameters in the frame of the two-parameter similarity model. The results show that parameters computed with the MNDO method for isolated molecules are suitable for molecules of nonaqueous solvents in liquid state.

Zusammenfassung

Die in der vorhergehenden Arbeit eingeführten elektrostatischen ParameterUN undUP wurden zu Vorhersagen von Säure- und Base-Eigenschaften von Lösungsmitteln angewandt. DerUN-Parameter korreliert gut mit der elektrostatischen Komponente der Lösungsmittelbasizität und verbessert auch signifikant Korrelationen zwischen der Koppel-Paju, Kamelt-Taft und Gutmann'schen Basizitätsskala. DerUP-Parameter, in Kombination mit Mullikan-Ladungen an den Wasserstoffatomen der Lösungsmittelmoleküle, erlaubt die Abschätzung von Solvens-Aciditäts-Parametern im Rahmen eines Zweiparameter-Vergleichsmodells. Die Ergebnisse zeigen, daß die über die MNDO-Methode für isolierte Moleküle berechneten Parameter zur Beschreibung von nichtwäßrigen Lösungsmitteln geeignet sind.

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Authors and Affiliations

  1. Department of Chemistry, University of Warsaw, PL-02-093, Warszawa, Poland

    Witold Mizerski & Marek K. Kalinowski

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  1. Witold Mizerski
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Mizerski, W., Kalinowski, M.K. Electrostatic potentials of molecules and prediction of the lewis acid-base properties of solvents, part II. Application of electrostatic parameters. Monatsh Chem 123, 675–686 (1992). https://doi.org/10.1007/BF00812315

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