Journal article
Application of semiempirical electronic structure theory to compute the force generated by a single surface-mounted switchable rotaxane
Journal of molecular modeling, v 23(1), pp 29-10
01 Jan 2017
PMID: 28084553
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
Herein we report a study of the switchable [3] rotaxane reported by Huang et al. (Appl Phys Lett 85(22): 5391-5393, 1) that can be mounted to a surface to form a nanomechanical, linear, molecular motor. We demonstrate the application of semiempirical electronic structure theory to predict the average and instantaneous force generated by redox-induced ring shuttling. Detailed analysis of the geometric and electronic structure of the system reveals technical considerations essential to success of the approach. The force is found to be in the 100-200 pN range, consistent with published experimental estimates.
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Details
- Title
- Application of semiempirical electronic structure theory to compute the force generated by a single surface-mounted switchable rotaxane
- Creators
- Karl Sohlberg - Drexel UniversityGloria Bazargan - Drexel UniversityJoseph P. Angelo - Boston UniversityChoongkeun Lee - Drexel University
- Publication Details
- Journal of molecular modeling, v 23(1), pp 29-10
- Publisher
- Springer Nature
- Number of pages
- 10
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemistry
- Web of Science ID
- WOS:000394169500029
- Scopus ID
- 2-s2.0-85009499848
- Other Identifier
- 991019169915304721
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- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Biochemistry & Molecular Biology
- Biophysics
- Chemistry, Multidisciplinary
- Computer Science, Interdisciplinary Applications