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• W2014283958 abstract "The molecular geometries of heptalen-3,8-dione (I), 2,4-dimethylheptalen-3,8-dione (II) and 2-methoxyheptalen-3,8-dione (III), together with those of the monocyclic parent compounds tropone (IV) and tropolone (V), have been fully optimized at the MINDO/3 level. The electronic spectra of I–V have been calculated by the INDO/S method and compared with the experimental findings available in the literature. Two non-planar structures of II were also taken into account. The agreement between theoretical results and experimental absorption maxima is better in the low energy spectral region. The band at higher wavelengths of II and III is to be assigned to two perpendicular (II) or nearly perpendicular (III) π → π* transitions as in IV and V (but shifted towards lower energy) partially overlapped to weak n → π* transitions. The band at lower wavelengths originates from two or more π → π* transitions, one of which shows a very strong oscillator strength and is also present in the heptalene molecule. These results are not affected by doubly excited configurations." @default.
• W2014283958 created "2016-06-24" @default.
• W2014283958 creator A5044522791 @default.
• W2014283958 creator A5060177485 @default.
• W2014283958 date "1986-05-01" @default.
• W2014283958 modified "2023-09-27" @default.
• W2014283958 title "Molecular geometry and electronic structure of heptalen-3,8-dione and its 2,4-dimethyl- and 2-methoxyderivatives" @default.
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• W2014283958 doi "https://doi.org/10.1016/0166-1280(86)80085-9" @default.
• W2014283958 hasPublicationYear "1986" @default.
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