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Quantum chemical study of intramolecular rearrangements of the cyclooctatetraene complexes C8H8X (X = Mg, Si, S)

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Abstract

Intramolecular rearrangements of the complexes of cyclooctatetraene with magnesium, silicon, and sulfur have been studied by DFT quantum chemical calculations using B3LYP functional and 6-311++G(d,p) and 6-311++G(3df,3pd) basis sets. All complexes are stabilized as nonplanar stereochemically nonrigid structures liable to fast intramolecular circular rearrangements. Valley-ridge inflection points have been detected on the potential energy surfaces of the C8H8Mg and C8H8Si systems, and the reaction path starting from a saddle point and terminating at a minimum passes through a point corresponding to a hilltop, twodimensional for the magnesium atom and four-dimensional for the silicon atom.

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Authors and Affiliations

  1. Institute of Physical and Organic Chemistry, Southern Federal University, pr. Stachki 194/2, Rostov-on-Don, 344090, Russia

    V. V. Koval, R. M. Minyaev & V. I. Minkin

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  1. V. V. Koval
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  2. R. M. Minyaev
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  3. V. I. Minkin
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Correspondence to V. V. Koval.

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Original Russian Text © V.V. Koval, R.M. Minyaev, V.I. Minkin, 2015, published in Zhurnal Organicheskoi Khimii, 2015, Vol. 51, No. 3, pp. 313–318.

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Koval, V.V., Minyaev, R.M. & Minkin, V.I. Quantum chemical study of intramolecular rearrangements of the cyclooctatetraene complexes C8H8X (X = Mg, Si, S). Russ J Org Chem 51, 295–300 (2015). https://doi.org/10.1134/S107042801503001X

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  • DOI: https://doi.org/10.1134/S107042801503001X

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