Predicting the Efficiency of Photoswitches Using Force Analysis

J Phys Chem Lett. 2016 Apr 7;7(7):1298-302. doi: 10.1021/acs.jpclett.6b00455. Epub 2016 Mar 22.

Abstract

Photoswitches convert light into mechanical energy by exerting forces on their environment during photoisomerization. However, the mechanical efficiency of this conversion is limited because a plethora of internal modes of the photoswitch do not contribute to the desired switching function but are also changed during the photoisomerization. Here we present a computational approach to quantify the efficiency of a photoswitch during the initial motion on the excited-state potential energy surface. We demonstrate the gist of our method by looking at the excited-state relaxation of carbon monoxide. Subsequently, the photoswitching efficiency of p-coumaric acid is analyzed as one representative example of the approach.

Publication types

  • Research Support, Non-U.S. Gov't