Abstract
The influence of the solvent on the activation energy of the synchronous, concerted, narcissistic reaction: CH3F + F−→¦CH3F2¦−→FCH3+F−, has been investigated by means of CNDO/2 method. The reaction path has been fully followed in vacuo, and at a suitable point only, of reaction coordinate, in solution. The geometries of H2O, F−, CH3F, and ¦CH3F2¦−, in vacuo and in different hydrated cages, have been optimized.
Zusammenfassung
Der Einfluß des Lösungsmittels auf die Aktivierungsenergie der synchronverlaufenden Reaktionen CH3F+F−→¦CH3F2¦→FCH3+ F−, wurde mit der CNDO/2 Methode geprüft. Der Reaktions-Ablauf wurde in Vakuum vollkommen und in der Lösung an einem geeigneten Punkt der Reaktionskoordinate durchgeführt. Die Geometrien von H2O, F−, CH3F, und ¦CH3F2¦− im Vakuum und in verschiedenen hydrierten Käfigen wurden optimalisiert.
Résumé
L'influence du solvent sur l'énergie d'activation de la réaction synchronique, concertée, narcissistique: CH3F+ F−→¦CH3F2¦−→FCH3+F− a été examinée par la méthode CNDO/2. On a suivie l'entier chemin de réaction in vacuo, alors qu'on a observé un seul point convenable de la coordonée de réaction en solution. On a optimize les geometries de H2O, F−, CH3F, et ¦CH3F2¦− in vacuo et en differentes cages hydratés.
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Financial aid from Italian “Centro Nazionale delle Ricerche” is gratefully acknowledged.
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Cremaschi, P., Gamba, A. & Simonetta, M. The influence of solvation on the calculated activation energy for the reaction CH3F+F− . Theoret. Chim. Acta 25, 237–247 (1972). https://doi.org/10.1007/BF00527290
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DOI: https://doi.org/10.1007/BF00527290