Theoretical study of 1D and 2D fused magnesium porphine oligomers |
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| Authors: | O P Charkin N M Klimenko |
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| Institution: | 1. Institute of Problems of Chemical Physics, Russian Academy of Sciences, Institutskii pr. 18, Chernogolovka, Moscow oblast, 142432, Russia
2. Lomonosov Moscow State University of Fine Chemical Technologies, pr. Vernadskogo 86, Moscow, 119571, Russia
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| Abstract: | The structural characteristics, energies, and spectroscopic properties of 1D linear chains and 2D planar sheets of (meso-meso, β-β, β-β)-linked magnesium porphines have been calculated by the density functional theory B3LYP method. The trends in the changes in the ionization potential, electron affinity, relative multiplet energies, and electron and spin density characteristics have been scrutinized as a function of the oligomer size and n in the range 0–8. |
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