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Ground and Excited State Intramolecular Proton Transfer in OCCNN Ring
Chemical Physics Letters (1993)
  • X Duan
  • Steve Scheiner, Utah State University
Abstract

Molecular orbital calculations reveal that the keto tautomer of HOCHCHNHNCH2, unlike the enol, does not represent a minimum in the ground state proton transfer potential. Excitations to the first excited singlet or triplet state leads to a rapid and barrierless transfer to the keto which becomes strongly preferred. Similar conclusion apply to a larger system with a full aromatic ring appended.

Keywords
  • Ground,
  • excited,
  • state,
  • intramolecular,
  • proton,
  • transfer,
  • OCCNN,
  • ring
Disciplines
Publication Date
1993
Citation Information
X Duan and Steve Scheiner. "Ground and Excited State Intramolecular Proton Transfer in OCCNN Ring" Chemical Physics Letters Vol. 204 (1993)
Available at: http://works.bepress.com/steve_scheiner/280/