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A quantum chemical study of the structure of dodecasilsequioxane H12Si12O18

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Abstract

Quantum chemical B3LYP/cc-pVTZ, PBE0/cc-pVTZ, and MP2(full)/6-311G(d,p) methods are used to calculate the structural parameters of dodecasilsequioxane H12Si12O18 and the H12Si12O +18 cation. According to DFT/cc-pVTZ calculations the energy of H12Si12O18 (D 6h ) is 1.3–1.7 kcal/mol higher than the energy of H12Si12O18 (D 2d ). A reduction of the basis set results in a greater energy difference of H12Si12O18 isomers. For the cation 2 B 2u and 2 B 1 electronic states are obtained, which correspond to symmetric equilibrium structures H12Si12O +18 (D 6h ) and (D 2) respectively. For the He@H12Si12O18 endocomplex the D 2d symmetry is obtained; for He2@H12Si12O18 the D 2h symmetry; and for H2@H12Si12O18 the D 6h symmetry.

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  1. St. Petersburg State University, St. Petersburg, Russia

    S. G. Semenov & M. E. Bedrina

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  1. S. G. Semenov
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  2. M. E. Bedrina
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Correspondence to S. G. Semenov.

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Original Russian Text © 2014 S. G. Semenov, M. E. Bedrina.

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Translated from Zhurnal Strukturnoi Khimii, Vol. 55, No. 1, pp. 29–35, January–February, 2014.

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Semenov, S.G., Bedrina, M.E. A quantum chemical study of the structure of dodecasilsequioxane H12Si12O18 . J Struct Chem 55, 23–29 (2014). https://doi.org/10.1134/S0022476614010041

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  • DOI: https://doi.org/10.1134/S0022476614010041

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