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Updated: Apr 21, 2026

Determination of the Photoisomerization Quantum Yield of a Hydrazone Photoswitch
Published on: February 7, 2022
Photoswitching of salicylidene methylamine: a theoretical photodynamics study
Lasse Spörkel1, Joanna Jankowska, Walter Thiel
1Max-Planck-Institut für Kohlenforschung , Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.
Abstract:
Photoswitching of simple photochromic molecules attracts substantial attention because of its possible role in future photon-driven molecular electronics. Here we model the full photoswitching cycle of a minimal photochromic Schiff base-salicylidene methylamine (SMA). We perform semiempirical nonadiabatic on-the-fly photodynamics simulations at the OM2/MRCI level and thoroughly analyze the structural time evolution and switching efficiency of the system. We also identify and examine in detail the crucial steps in the SMA photochemistry ruled by excited-state intramolecular proton transfer. The results place the investigated model aromatic Schiff base among the promising candidates for novel photoswitching molecular materials. Our study also shows the potential of the semiempirical multireference photodynamics simulations as a tool for early stage molecular photodevice design.
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