UDFT and MCSCF descriptions of the photochemical Bergman cyclization of enediynes.

@article{Clark2001UDFTAM,
  title={UDFT and MCSCF descriptions of the photochemical Bergman cyclization of enediynes.},
  author={Aurora E. Clark and Ernest R. Davidson and Jeffrey M Zaleski},
  journal={Journal of the American Chemical Society},
  year={2001},
  volume={123 11},
  pages={
          2650-7
        }
}
Several singlet and triplet potential energy surfaces (PES) for the Bergman cyclization of cis-1,5-hexadiyne-3-ene (1a) have been computed by UDFT, CI, CASCI, CASSCF, and CASMP2 methods. It is found that the first six excited states of 1a can be qualitatively described as linear combinations of the configurations of weakly interacting ethylene and acetylene units. Although the symmetry relaxation from C2nu to C2 makes cyclization of the 13B state Woodward-Hoffmann allowed, it also increases the… CONTINUE READING

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