Abstract:
: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.
journal_name
Proc Natl Acad Sci U S Aauthors
Brough B,Northrop BH,Schmidt JJ,Tseng HR,Houk KN,Stoddart JF,Ho CMdoi
10.1073/pnas.0509645103subject
Has Abstractpub_date
2006-06-06 00:00:00pages
8583-8issue
23eissn
0027-8424issn
1091-6490pii
0509645103journal_volume
103pub_type
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