Theoretical predictions of enforced structural changes in molecules
by Wolinski, K.; Baker, J.
A very simple quantum chemical model is proposed to simulate the effect of external forces acting on a single molecule. It involves optimising the geometry of a molecule with an external force applied to selected nuclei. This approach is used to investigate conformational transitions of the pyranose ring, which have been the subject of several atomic force microscopy (AFM) experiments, and to generate a number of previously unknown isomers of azobenzene.
- Journal
- Molecular Physics
- Volume
- 107
- Issue
- 22
- Year
- 2009
- Start Page
- 2403-2417
- URL
- https://dx.doi.org/10.1080/00268970903321348
- ISBN/ISSN
- 1362-3028; 0026-8976
- DOI
- 10.1080/00268970903321348