Theoretical study of some non-benzenoid hydrocarbons: Benzo(3',4')cyclobuta(1',2':6,7)cycloocta(1,2,3,4-def)biphenylene and related compounds.

概要

論文の詳細を見る
Benzo[3′,4′]cyclobuta[1′,2′:6,7]cycloocta[1,2,3,4-def]biphenylene (1), benzo[6,7]cycloocta[1,2,3,4-def]biphenylene (2), dibenzo[a,c]benzo[3,4]cyclobuta[1,2-f]cyclooctene (3), and biphenyleno[8′,1′:4,5,6,7]cycloocta[1,2-l]phenanthrene (4) have been studied by semiempirical SCFMO method of Pariser and Parr and Pople. Core resonance intergral values of Lo and Whitehead, Dewar et al. and Yamaguchi et al. have been used. It has been observed that π*←π spectra predicted by the methods of Lo and Whitehead and Chung and Dewar suitable for the prediction of ground state properties are in good agreement with experimental results and comparable to those predicted by the method of Yamaguchi et al. developed for the prediction of spectral transitions. For comparison values obtained by configuration interaction method has also been included. Resonance stabilization of the molecules has been studied along with other properties such as bond length, ionization potential, electron affinity, and half-wave reduction potential.
公益社団法人日本化学会の論文