English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse
  1. View item / 
  2. Item Summary

Item

ITEM ACTIONSEXPORT
Add to Basket
  Local TagsRelease HistoryDetailsSummary

Released
Journal Article

Photoswitching of Salicylidene Methylamine: A Theoretical Photodynamics Study

MPS-Authors
/persons/resource/persons104510

Spörkel,  Lasse
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

/persons/resource/persons59045

Thiel,  Walter
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

External Resource
No external resources are shared
Fulltext (restricted access)
There are currently no full texts shared for your IP range.
Fulltext (public)

jp5095678.pdf
(Publisher version), 3MB

Supplementary Material (public)

jp5095678_si_001.pdf
(Supplementary material), 8MB

Citation

Spörkel, L., Jankowska, J., & Thiel, W. (2015). Photoswitching of Salicylidene Methylamine: A Theoretical Photodynamics Study. Journal of Physical Chemistry B, 119(6), 2702-2710. doi:10.1021/jp5095678.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0026-BF37-E
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.