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Quantum-chemical investigation of structure and stability of [n]-prismanes and [n]-asteranes

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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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Authors and Affiliations

  1. Research Institute of Physical and Organic Chemistry, Southern Scientific Center, Russian Academy of Sciences, Rostov-on-Don, 344090, Russia

    T. N. Gribanova, R. M. Minyaev & V. I. Minkin

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  1. T. N. Gribanova
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  2. R. M. Minyaev
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  3. V. I. Minkin
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Correspondence to R. M. Minyaev.

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Original Russian Text © T.N. Gribanova, R.M. Minyaev, V.I. Minkin, 2007, published in Zhurnal Organicheskoi Khimii, 2007, Vol. 43, No. 8, pp. 1152–1158.

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Gribanova, T.N., Minyaev, R.M. & Minkin, V.I. Quantum-chemical investigation of structure and stability of [n]-prismanes and [n]-asteranes. Russ J Org Chem 43, 1144–1150 (2007). https://doi.org/10.1134/S107042800708009X

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  • DOI: https://doi.org/10.1134/S107042800708009X

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