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Calculation of the relative basicities of methylamines in solution

✍ Scribed by J.L. Pascual-Ahuir; J. Andres; E. Silla

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 306 KB
Volume: 169
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)85205-q

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✦ Synopsis

The relative basicities in solution ofthe methylamines have been calculated using the model of Miertus, Scrocco and Tomasi to describe the solvent effect. The surface of the cavity is defined with the GEPOL method. The ab initio calculations have been performed using a 4-31G basis set. The relative order is reproduced using a combination of the gas-phase proton affinities obtained with quantum-mechanical methods by Eades, Weil, Dixon and Douglass and the salvation values obtained by us. The results seem to point out that the irregular order is not due to solvenr but to basis-set effects.

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