Theoretical predictions of enforced structural changes in molecules
Résumé
We propose a very simple quantum chemical model to simulate the effect of external forces acting on a single molecule. It involves optimizing the geometry of a molecule with an external force applied to selected nuclei. We use this approach to investigate conformational transitions of the pyranose ring which have been the subject of several atomic force microscopy (AFM) experiments as well as to generate a number of previously unknown isomers of azobenzene.
Origine : Fichiers produits par l'(les) auteur(s)
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