Structure determination of the intramolecular charge transfer state in crystalline 4-(diisopropylamino)benzonitrile from picosecond X-ray diffraction.

The molecular structure of photoexcited crystalline 4-(diisopropylamino)benzonitrile (DIABN) is determined by time-resolved X-ray diffraction with a time resolution of 70 ps. Spectroscopic results suggest that an ICT state with a lifetime of 3 ns is produced after photoexcitation. According to structural refinement of the X-ray data (powder diffraction), the torsional angle of the diisopropylamino group with respect to the plane of the phenyl ring of DIABN decreases from 14 degrees in the electronic ground state to 10 degrees in the equilibrated ICT state.