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• W2017394516 startingPage "1179" @default.
• W2017394516 abstract "The UV photoelectron spectra of several tetracyclic heteroaromatic compounds (2-9) which are pi-isoelectronic with triphenylene (1) have been recorded and analysed making use of semiempirical AM1 and PM3 as well as ab initio/DFT B3LYP calculations. In one series of compounds (2-7), the peripheral benzene rings of 1 are successively substituted by thiophene rings that are either [b]- or [c]-annellated with the central benzene unit. In 2-7 only marginal shifts are found for most of the IPs of electrons. In the benzotrithiophenes 5-7, a systematic variation is displayed by IP(pi7). Compared to 1, the pi electron system of benzo[c]trithiophene (7) is approximately two times as much destabilized as in the isomers 5 and 6 with [b]annellated thiophene rings. The IP[n(S)] values of the thiophene derivatives 2-7 indicate that these orbitals are clearly destabilized relative to thiophene. The same holds for the n(O) orbital of the furane derivative 9 in comparison with that of furane. In 9, only the higher pi MOs (pi7-pi9) are destabilized whereas the lower levels (pi1-pi4) are stabilized, and those in between (pi5-pi6) remain essentially unshifted. In the pyrrole derivative 8, all pi MOs are substantially destabilized by about 0.5-1.6 eV relative to 1." @default.
• W2017394516 created "2016-06-24" @default.
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• W2017394516 date "2000-05-01" @default.
• W2017394516 modified "2023-10-07" @default.
• W2017394516 title "Structural chemistry of polycyclic heteroaromatic compounds. Part XI. Photoelectron spectra and electronic structures of tetracyclic hetarenes of the triphenylene type" @default.
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• W2017394516 doi "https://doi.org/10.1016/s1386-1425(99)00220-6" @default.
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