The chemistry of phenalenium systems XXI. Cyclopenta[cd]phenalenyl anion

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    Citation Excerpt :

    Before carrying out a more focused investigation toward INVEST molecules with appreciable fluorescence rates, we tested a few modifications of molecules 1 and 2 to find out what structural features would make the singlet-triplet gap positive. One modification of 1 and 2 that preserved the inverted gap, but also blue-shifted the excitation significantly, is the modification leading to azacyclopenta[cd]-phenalene68 18, shown in Scheme 5A. Hence, analogously to before, we explored all structures resulting from systematic permutations of all possible substitutions of C–H with N (Scheme 5B). Figure 5A shows the map of the singlet-triplet gaps and the oscillator strengths at the EOM-CCSD/cc-pVDZ level of theory and Figure 5B shows the map of the singlet-triplet gaps and the vertical excitation energies.

  • Cyclazines and Related N-Bridged Annulenes

    1978, Advances in Heterocyclic Chemistry
  • Lithium. Annual survey covering the year 1975

    1977, Journal of Organometallic Chemistry
  • Aromatic compounds

    1975, Annual Reports on the Progress of Chemistry - Section B

For Part XX, see I. Murata, K. Nakasuji, K. Yamamoto, T. Nakazawa, Y. Kayane, A. Kimura, and O. Hara, Angew. Chem., in the press (1975).

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