Application of semiempirical electronic structure theory to compute the force generated by a single surface-mounted switchable rotaxane

Karl Sohlberg; Gloria Bazargan; Joseph P Angelo; Choongkeun Lee

doi:10.1007/s00894-016-3201-z

Application of semiempirical electronic structure theory to compute the force generated by a single surface-mounted switchable rotaxane

J Mol Model. 2017 Jan;23(1):29. doi: 10.1007/s00894-016-3201-z. Epub 2017 Jan 13.

Authors

Karl Sohlberg¹, Gloria Bazargan², Joseph P Angelo^{1

3}, Choongkeun Lee¹

Affiliations

¹ Department of Chemistry, Drexel University, Philadelphia, PA, 19104, USA.
² Department of Chemistry, Drexel University, Philadelphia, PA, 19104, USA. Gb434@drexel.edu.
³ Department of Biomedical Engineering, Boston University, Boston, MA, USA.

PMID: 28084553
DOI: 10.1007/s00894-016-3201-z

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. Graphical Abstract A single surface-mounted switchable rotaxane.

Keywords: Molecular machine; Rotaxane; Semiempirical; Theory.