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Photophysics of the Trp-Gly Dipeptide: Role of Electron and Proton Transfer Processes for Efficient Excited-State Deactivation

In: High Performance Computing in Science and Engineering, Garching/Munich 2009

Author

Listed:
  • Dorit Shemesh

    (Technische Universität München, Lehrstuhl für Theoretische Chemie)

  • Wolfgang Domcke

    (Technische Universität München, Lehrstuhl für Theoretische Chemie)

Abstract

The excited-state potential-energy surfaces of the lowest-energy conformer of the tryptophan-glycine dipeptide have been investigated with ab initio electronic-structure methods. The calculations reveal a potentially very efficient excited-state deactivation mechanism via conical intersections of the excited states of the indole chromophore with locally-excited and charge-transfer states of the peptide backbone. These findings suggest that the excited-state lifetime of the lowest-energy conformer of the Trp-Gly dipeptide may be too short to allow the detection of a resonant two-photon ionization signal. It is proposed that the efficient excited-state deactivation enhances the photostability of the dipeptide.

Suggested Citation

  • Dorit Shemesh & Wolfgang Domcke, 2010. "Photophysics of the Trp-Gly Dipeptide: Role of Electron and Proton Transfer Processes for Efficient Excited-State Deactivation," Springer Books, in: Siegfried Wagner & Matthias Steinmetz & Arndt Bode & Markus Michael Müller (ed.), High Performance Computing in Science and Engineering, Garching/Munich 2009, pages 641-649, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-13872-0_53
    DOI: 10.1007/978-3-642-13872-0_53
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