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Ultrafast Intersystem Crossing in Xanthone from Wavepacket Dynamics.

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Xanthone exhibits rapid singlet-triplet intersystem crossing, following El-Sayed's rule. Its photochemistry involves sequential internal conversions and intersystem crossing between electronic states, facilitated by accessible state intersections.

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Area of Science:

  • Photochemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Aromatic ketones show fast intersystem crossing (ISC).
  • Xanthone has one of the fastest known singlet-triplet rates (~1.5 ps).
  • The precise mechanism for xanthone's rapid ISC remains unclear.

Purpose of the Study:

  • Investigate the mechanism of xanthone's ultrafast photochemistry.
  • Elucidate the sequential electronic transitions in xanthone.
  • Determine the role of El-Sayed's rule in xanthone's ISC.

Main Methods:

  • Wavepacket dynamics simulations.
  • Gas-phase and polar solvent calculations.
  • Analysis of electronic state transitions and energy barriers.

Main Results:

  • Xanthone follows El-Sayed's rule for ISC.
  • A sequential mechanism was identified: 1ππ* → 1nπ* (85 fs), 1nπ* → 3ππ* (2.0 ps), 3ππ* → 3nπ* (602 fs).
  • Barrierless access to electronic state intersections near minimum energy structures drives efficient transitions.

Conclusions:

  • The study clarifies the ultrafast photochemistry mechanism of xanthone.
  • El-Sayed's rule governs the rapid singlet-triplet intersystem crossing in xanthone.
  • Efficient electronic state transitions are enabled by accessible intersections and favorable energetics.