Predicting the efficiency of photoswitches using force analysis

• Verfasst von: Stauch, Tim [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Titel: Predicting the efficiency of photoswitches using force analysis
• Verf.angabe: Tim Stauch and Andreas Dreuw
• Umfang: 5 S.
• Fussnoten: Gesehen am 30.11.2017
• Titel Quelle: Enthalten in: The journal of physical chemistry letters
• Jahr Quelle: 2016
• Band/Heft Quelle: 7(2016), 7, S. 1298-1302
• ISSN Quelle: 1948-7185
• DOI: doi:10.1021/acs.jpclett.6b00455
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1565890965

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.