title: Application of semiempirical electronic structure theory to compute the force generated by a single surface-mounted switchable rotaxane.
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.
authors.affiliation: Department of Chemistry, Drexel University, Philadelphia, PA, 19104, USA.
authors.forename: Karl
authors.initials: K
authors.lastname: Sohlberg
authors.affiliation: Department of Chemistry, Drexel University, Philadelphia, PA, 19104, USA. Gb434@drexel.edu.
authors.forename: Gloria
authors.initials: G
authors.lastname: Bazargan
authors.affiliation: Department of Chemistry, Drexel University, Philadelphia, PA, 19104, USA.|Department of Biomedical Engineering, Boston University, Boston, MA, USA.
authors.forename: Joseph P
authors.initials: JP
authors.lastname: Angelo
authors.affiliation: Department of Chemistry, Drexel University, Philadelphia, PA, 19104, USA.
authors.forename: Choongkeun
authors.initials: C
authors.lastname: Lee
keywords: Molecular machine; Rotaxane; Semiempirical; Theory