Evaluation of synthetic linear motor-molecule actuation energetics

Branden Brough, Brian H. Northrop, Jacob J. Schmidt, Hsian Rong Tseng, Kendall N. Houk*, J. Fraser Stoddart, Chih Ming Ho

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

73 Scopus citations


By applying atomic force microscope (AFM)-based force spectroscopy together with computational modeling in the form of molecular force-field simulations, we have determined quantitatively the actuation energetics of a synthetic motor-molecule. This multidisciplinary approach was performed on specifically designed, bistable, redox-controllable [2]rotaxanes to probe the steric and electrostatic interactions that dictate their mechanical switching at the single-molecule level. The fusion of experimental force spectroscopy and theoretical computational modeling has revealed that the repulsive electrostatic interaction, which is responsible for the molecular actuation, is as high as 65 kcal-mol-1, a result that is supported by ab initio calculations.

Original languageEnglish (US)
Pages (from-to)8583-8588
Number of pages6
JournalProceedings of the National Academy of Sciences of the United States of America
Issue number23
StatePublished - Jun 6 2006


  • Computational modeling
  • Force spectroscopy
  • Molecular motors
  • Switchable rotaxanes

ASJC Scopus subject areas

  • General


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