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- W1985608950 abstract "Magnetic circular dichroism (MCD) spectra are reported and analyzed for neutral, doubly protonated and doubly deprotonated forms of a recently synthesized porphyrin isomer, 2,3,6,7,11,12,16,17-octaethylhemiporphycene. MCD measurements have allowed the bands corresponding to the Q and Soret electronic transitions in this porphyrin isomer to be separated and assigned. In addition, several higher-lying electronic transitions were located. The absorption and MCD characteristics of the lowest excited electronic states agree well with predictions based on a perimeter model. Hemiporphycene turns out to be a negative-hard chromophore, i.e., the energy separation between two highest occupied molecular orbitals is smaller than the corresponding value for the two lowest unoccupied orbitals. As a consequence, the spectral properties of hemiporphycene are similar to those of another constitutional isomer of porphyrin, the previously studied porphycene. The latter isomer, however, displays a much stronger negative-hard chromophore character than does hemiporphycene, the subject of the present study. The experimental results reported here are corroborated by TD-B3LYP/6-31G** and semiempirical INDO/S calculations of excited electronic states." @default.
- W1985608950 created "2016-06-24" @default.
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- W1985608950 date "2002-08-01" @default.
- W1985608950 modified "2023-09-26" @default.
- W1985608950 title "Magnetic circular dichroism of neutral and ionic forms of octaethylhemiporphycene" @default.
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- W1985608950 doi "https://doi.org/10.1016/s0301-0104(02)00617-1" @default.
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