Regensburg 2019 – wissenschaftliches Programm
CPP 24: Focus: Mechanoresponsive Molecules and Materials - organized by Kerstin Blank and Robert Göstl
CPP 24.3: Vortrag
Dienstag, 2. April 2019, 12:00–12:15, H14
Joint experimental and computational design of tunable molecular photoswitches based on Hemithioindigo compounds — •Martin Lea, Barney Lewis, Michael Staniforth, Vasilios Stavros, and Reinhard J. Maurer — Univeristy of Warwick, Coventry, United Kingdom
The ability to reversibly modify the properties of a material in response to external stimuli is fundamental for the design of novel functional materials. Being able to manufacture and control this ability at the molecular level could lead to the realization of the next generation of nanomaterials for sensors and optoelectronics. Achieving an understanding of how chemical modifications can be used to augment or even inhibit switching will enable intuitive component design for the fabrication of tailor-made, light responsive materials and interfaces.
An emerging class of photoswitching molecules are Hemithioindigos (HTIs). HTIs exhibit exciting photoisomerization properties which can be tuned through means of chemical functionalization. Here we present a joint first-principles-based computational and spectroscopic experimental study on the influence functional groups have upon the key design parameters of HTIs that enable the switching capabilities. These design parameters include spectral properties and the thermodynamic stability of the equilibrium compounds, but also parameters that capture the ground - and excited - state landscapes that determine the photodynamics. On the basis of our findings, we propose molecules with a propensity for successful switching in different applications.