SCF CI PPP study of the electronic structure of bromo derivatives of isomeric 1,5-, 1,6- and 4,6-benzo[h]naphthyridines |
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| Institution: | 1. Department of Chemistry, Lomonosov Moscow State University, 119991, Leninskie gory 1 bld. 3, Moscow, Russia;2. N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991, Leninsky pr. 31, Moscow, Russia;3. A.N.Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 119334, Vavilova Str., 28, bld. 1, Moscow, Russia;4. Moscow Institute of Physics and Technology (National Research University), 141700, Institutskiy per., 9, Dolgoprudny, Moscow Region, Russia;5. Faculty of the Material Science, Lomonosov Moscow State University, 119991, Leninskie Gory 1/73, Moscow, Russia;1. St. Petersburg State Institute of Technology (Technical University), 190013, St. Petersburg, Russian Federation;2. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991, Moscow, Russian Federation;3. Department of Chemistry, M. V. Lomonosov Moscow State University, 119991, Moscow, Russian Federation;1. Department of Chemistry, Lomonosov Moscow State University, Leninsky Gory 1, Moscow 119991, Russian Federation;2. Faculty of Physics, Lomonosov Moscow State University, Leninskie Gory, 1-2, Moscow 119991, Russian Federation;3. Institute of Fine Chemical Technologies, MIREA – Russian Technological University, Vernadsky Avenue, 78, Moscow 119454, Russian Federation;4. Zelinsky Institute of Organic Chemistry of Russian Academy of Sciences, Leninsky Prospect, 47, Moscow 119991, Russian Federation |
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| Abstract: | For six isomeric bromo 1,5-, 1,6- and 4,6-benzoh]naphthyridines (bn) 1–6 and three dibromo derivatives 7–9, the electronic structure, wave number, oscillator strength values and dipole moments have been calculated by SCF CI PPP methods, also using the HMO approximation for comparison purposes. The calculated oscillator strength and wave number values were compared with the experimental data of ultraviolet spectroscopy; also comparison of the ultraviolet spectra of 1–9 with those of unsubstituted bn has been made. Plots of the calculated and observed wave number values of the investigated compounds show good correlation. |
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