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Binuclear sandwich and multi-decker sandwich compounds of alkali and alkaline-earth metals: a quantum chemical study

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Abstract

The structures, stabilities, and energy characteristics of simple and multi-decker binuclear sandwich compounds of alkali and alkaline-earth metals with cyclobutadiene, cyclopentadiene, and benzene rings were studied within the framework of the density functional theory by the B3LYP/6-311+G** method. Stable electronic structures of the multi-decker sandwich complexes studied can be formed if the sum of the number of valence electrons of metal atoms and the number of basal-ring π-electrons is 8n – 2, where n is the number of basal rings. Factors responsible for steric and electronic stabilization of such systems as well as co-operative effects associated with changes in the electronic and structural properties of the complexes upon chain extension are analyzed.

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Authors and Affiliations

  1. Institute of Physical and Organic Chemistry at Southern Federal University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation

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

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  1. T. N. Gribanova
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  2. O. A. Gapurenko
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  3. R. M. Minyaev
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  4. V. I. Minkin
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Correspondence to R. M. Minyaev.

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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 0540—0550, March, 2015.

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Gribanova, T.N., Gapurenko, O.A., Minyaev, R.M. et al. Binuclear sandwich and multi-decker sandwich compounds of alkali and alkaline-earth metals: a quantum chemical study. Russ Chem Bull 64, 540–550 (2015). https://doi.org/10.1007/s11172-015-0898-2

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  • DOI: https://doi.org/10.1007/s11172-015-0898-2

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