Polyelectrolyte Helicenes as Potential Actuators - Molecular Dynamics Modeling

Pawel Rempala ,  Benjamin T. King 

University of Nevada at Reno (UNR), 1664 North Virginia st, Reno, NV 89503, United States


Several functionalized helical molecules were investigated using molecular dynamics methods as potential linear actuators. Basic or acidic functional groups were introduced on the periphery. Extension upon ionization of pendant groups as compared to neutral species is observed in most cases in aqueous solution simulations. The best results (largest extension) were obtained for molecules with amino or phosphate groups attached directly to the [6.3.1] helicene backbone, where the ionized forms after equilibration are longer than the neutral forms by factor ~1.8.


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Presentation: oral at 18th Conference on Physical Organic Chemistry, Symposium 2, by Pawel Rempala
See On-line Journal of 18th Conference on Physical Organic Chemistry

Submitted: 2006-05-31 18:38
Revised:   2009-06-07 00:44
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