Theoretical predictions of enforced structural changes in molecules

Krzysztof Wolinski (1) , Jon Baker (2)

1 Theoretical Chemistry
2 Parallel Quantum Solutions

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.

Mots clés: Physical Sciences

Krzysztof Wolinski, Jon Baker. Theoretical predictions of enforced structural changes in molecules. Molecular Physics, 2009, 107 (22), pp.2403-2417. ⟨10.1080/00268970903321348⟩. ⟨hal-00530830⟩