Evaluation of synthetic linear motor-molecule actuation energetics.

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.

authors

Brough B,Northrop BH,Schmidt JJ,Tseng HR,Houk KN,Stoddart JF,Ho CM

doi

10.1073/pnas.0509645103

subject

Has Abstract

pub_date

2006-06-06 00:00:00

pages

8583-8

issue

23

eissn

0027-8424

issn

1091-6490

pii

0509645103

journal_volume

103

pub_type

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