Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 139, Issue 8, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4818489
Keywords
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Funding
- Volkswagen Stiftung
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A force field to induce isomerisation of photoswitchable azobenzene groups embedded in molecular materials has been developed in the framework of force field molecular dynamics simulations. A molecular mechanics switching potential has been tuned so as to reproduce both the correct photoisomerisation timescale and mechanism that has been generated by reference nonadiabatic ab initio molecular dynamics. As a first application, we present a force field molecular dynamics study of a prototype photoswitchable foldamer in acetonitrile as solvent. Our analyses reveal that the photoisomerisation of the azobenzene unit embedded in the foldamer occurs via the so-called NN-twist mechanism, and that there exist several distinct unfolding channels for the helix that could be exploited in novel applications of photoresponsive materials. (C) 2013 AIP Publishing LLC.
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