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Keywords:

  • ab initio calculations;
  • azo compounds;
  • molecular dynamics;
  • photophysics;
  • photoswitches
Thumbnail image of graphical abstract

Counterintuitively improved photoswitching properties of bridged azobenzene compared to the unbridged counterpart (see picture) were demonstrated recently. Mechanistic insights obtained from nonadiabatic ab initio molecular dynamics reveal that the bridge suitably preorients the phenyl rings and thus enhances the E[RIGHTWARDS ARROW]Z quantum yield and shortens the lifetime of the first excited state.