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Thermodynamic factors of dicarba-closododecaboranes(12) configuraction stability

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Abstract

Reactions of isomerisation 1,2-C2B10H12  1,7-C2B10H12 and 1,7-C2B10H12  1,12- C2B10H12 were analyzed at B3LYP/6-311G(2d,2p) level of theory. Thermodynamic parameters of these reactions were calculated at 298 – 1000 K. These parameters conform experimental data.

About the Authors

S. P. Knyazev
M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571
Russian Federation


E. G. Gordeev
M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571
Russian Federation


E. A. Chernyshov
M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571
Russian Federation


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For citation:


Knyazev S.P., Gordeev E.G., Chernyshov E.A. Thermodynamic factors of dicarba-closododecaboranes(12) configuraction stability. Fine Chemical Technologies. 2006;1(2):77-78. (In Russ.)

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