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HeI photoelectron spectra of o,o'-bridged biphenyls by 2-X-propylene (X = O, S, SO, NCH3)chains

HeI photoelectron (PE) spectra of 1,11-dimethyl-5,7-dihydro-dibenzo(c,e)thiepine (2), 1,11-dimethyl-5,7-dihydro-dibenzo(c,e)thiepine-S-oxide (3), 1,6,11-trimethyl-6,7-dihydro-5H-dibenzo(c,e)azepine (4), and 5,11-dimethyl-4,5,6,10,11,12-hexahydro-5,11-diaza-dibenzo(ef,kl)heptalene (5) have been measured. The low energy region of the spectra has been analyzed using semiempirical PM3, AM1 and MNDO SCF MO calculations (assuming the validity of Koopmans' theorem (Physica 1 (1934) 104) as well as empirical arguments (Franck-Condon (FC) envelopes) and correlation with PE spectra of similar molecules. Their electronic structure might be responsible for their chemical properties.

photoelectron spectra; bridged biphenyls; semiempirical PM3; AM1 and MNDO SCF MO calculations

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