Theoretical predictions of enforced structural changes in molecules |
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| Authors: | Krzysztof Wolinski Jon Baker |
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| Affiliation: | 1. Parallel Quantum Solutions , 2013 Green Acres Road, Suite A, Fayetteville, Arkansas 72703, USA;2. Department of Chemistry , Maria Curie-Sklodowska University , pl. Maria Curie-Sklodowska 3, 20-031 Lublin, Poland wolinski@vsop408.umcs.lublin.pl;4. Parallel Quantum Solutions , 2013 Green Acres Road, Suite A, Fayetteville, Arkansas 72703, USA |
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| Abstract: | 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. |
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| Keywords: | external forces geometry optimisation AFM modelling |
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