Electronic Structure Studies of 1 , 2 - Didehydrogenationof Arenes and Rearrangement of Arynes to AnnelatedCyclopentadienylidenecarbenes

  • Jerzy Cioslowskiy, Pawel Piskorz
  • Published 2007


CCSD(T)/6-311G electronic structure calculations connrm the experimentally postulated existence of cyclopentadienylidenecarbene (CPDC) and verify the reliability of the BLYP/6-311G predictions for thermochemistry and kinetics of the 1,2-didehydrogenation of arenes and the ring contraction of the resulting arynes. The former process is found to possess low… (More)