Dicarba-nido-undecaborates: topological analysis
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Abstract
Calculations of parameters of function of full electron density in molecules of dicarba-nido-undecaborates were carried out by the first order Promega method using MP2(full)/6-311++G(2d,p) level of theory. The features of electron structure of undecaborates and the relation of parameters of function of full electron density with their chemical properties were revealed.
Keywords
dicarba-nido-undecaborates,
carboranes,
ab initio calculations,
full electron density,
topological analysis,
quantum theory «atoms in molecules»
546.271+544.18+544.142
About the Authors
S. P. Knyazev
M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571
Russian Federation
Russian Federation
E. G. Gordeev
M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571
Russian Federation
Russian Federation
A. Yu. Kostyukovitch
M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571
Russian Federation
Russian Federation
A. Yu. Shkulipa
M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571
Russian Federation
Russian Federation
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Review
For citations:
Knyazev S.P., Gordeev E.G., Kostyukovitch A.Yu., Shkulipa A.Yu. Dicarba-nido-undecaborates: topological analysis. Fine Chemical Technologies. 2011;6(6):35-42. (In Russ.)
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ISSN 2686-7575 (Online)
ISSN 2686-7575 (Online)
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