HeI photoelectron spectra of o,o'-bridged biphenyls by 2-X-propylene (X = O, S, SO, NCH3)chains (CROSBI ID 84318)
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Podaci o odgovornosti
Kovač, Branka ; Klasinc, Leo ; Vukoša, Elena ; Lončar-Tomašković, Linda ; Mintas, Mladen
engleski
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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