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Photoswitchingof Salicylidene Methylamine: A TheoreticalPhotodynamics Study.

Authors :
Spörkel, Lasse
Jankowska, Joanna
Thiel, Walter
Source :
Journal of Physical Chemistry B. Feb2015, Vol. 119 Issue 6, p2702-2710. 9p.
Publication Year :
2015

Abstract

Photoswitchingof simple photochromic molecules attracts substantialattention because of its possible role in future photon-driven molecularelectronics. Here we model the full photoswitching cycle of a minimalphotochromic Schiff base–salicylidene methylamine (SMA). Weperform semiempirical nonadiabatic on-the-fly photodynamics simulationsat the OM2/MRCI level and thoroughly analyze the structural time evolutionand switching efficiency of the system. We also identify and examinein detail the crucial steps in the SMA photochemistry ruled by excited-stateintramolecular proton transfer. The results place the investigatedmodel aromatic Schiff base among the promising candidates for novelphotoswitching molecular materials. Our study also shows the potentialof the semiempirical multireference photodynamics simulations as atool for early stage molecular photodevice design. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
15206106
Volume :
119
Issue :
6
Database :
Academic Search Index
Journal :
Journal of Physical Chemistry B
Publication Type :
Academic Journal
Accession number :
100990465
Full Text :
https://doi.org/10.1021/jp5095678