A theoretical CNDO CI study of the electronic spectrum and structure of a spiropyran

  • Tinland B
  • Guglielmetti R
  • Chalvett O
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The electronic structure and spectrum of a model compound of a spiropyran were investigated using an all valence-electrons CNDO CI method. The π → π*electronic excitations are localized on a given half of the molecule. The photochromic process is discussed on the basis of charge densities and bond orders. © 1973.

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  • B. Tinland

  • R. Guglielmetti

  • O. Chalvett

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