Quantum-chemical investigation of structure and stability of [n]-prismanes and [n]-asteranes |
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| Authors: | T. N. Gribanova R. M. Minyaev V. I. Minkin |
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| Affiliation: | (1) Research Institute of Physical and Organic Chemistry, Southern Scientific Center, Russian Academy of Sciences, Rostov-on-Don, 344090, Russia |
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| Abstract: | The study by DFT [B3LYP/6-311G(2df,p)] method of structural and energy characteristics peculiar to [n]-prismanes and [n]-asteranes demonstrated that prismanes of n = 3–10 and asteranes of n = 3–7 possessed a stable structure of Dnh-symmetry; the Dnh-geometry was distorted in the subsequent terms of the series. |
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