Abstract :
[en] The electrostatic interaction energy between methanol and the dyad water-imidazole has been computed numerically at three levels of approximation from 3D grids of the charge density of one partner and the electrostatic potential of the other. The minimum positions and energy values thus obtained compare well with those calculated analytically. The numerical procedure is especially interesting for the prediction of the stable conformers.
Funders :
FRSM - Fonds de la Recherche Scientifique Médicale
BELSPO - SPP Politique scientifique - Service Public Fédéral de Programmation Politique scientifique
DGTRE - Région wallonne. Direction générale des Technologies, de la Recherche et de l'Énergie
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