Molecular and electronic structures of anionic σ-complexes of 9-nitroanthracene and its derivatives studied byab initio HF/6-31G** calculations |
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| Authors: | O V Shishkin O Ya Borbulevych I V Blokhin Yu M Atroschenko S S Gitis |
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| Institution: | (1) Institute of Single Crystals of the National Academy of Sciences of Ukraine, 60 prosp. Lenina, 310001 Khar'kov, Ukraine;(2) A. N. Nesmeyanov Institute of Organoelement Compounds of the Russian Academy of Sciences, 28 ul. Vavilova, 117813 Moscow, Russian Federation;(3) L. N. Tolstoy Tula State Pedagogical University, 125 prosp. Lenina, 300026 Tula, Russian Federation |
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| Abstract: | The molecular structures of anionic σ-complexes of 9-nitroanthracene and its 10-methoxy and 10-acetonyl derivatives were calculated
by theab initio quantum-chemical HF/6-31G** method. The central ring of the anthracene fragment adopts a boat conformation. The values of the bond lengths and bond orders
in the compounds under study indicate that the contribution of theaci-resonance form to the structure of the nitro group is substantially larger than that estimated for 2,4,6-trinitrobenzene
derivatives. The substituents have no substantial effect on the geometry of the anion. The negative charge is localized mainly
on the oxygen atoms of the nitro group and of the substituents.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 2142–2145, November, 1998. |
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| Keywords: | 9-nitroanthracene anionic σ -complexes molecular structure charge distribution ab initio calculations |
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