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Theoretical study of acidity of dicarbacloso-dodecaboranes(12) and their chloroderivatives

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Quantum-chemical calculation of o-, m-, p-carboranes(12) and C2H2B10Cl10 has been carried out by RHF, DFT(B3LYP) and MP2 methods (6-31G** and 6-311++G**). The analysis of electronic structure of these molecules has been performed. The correlations between electronic and thermodynamic parameters with C-H acidity have been elucidated

About the Authors

S. Р. Knyazev

Russian Federation

E. G. Gordeev

Russian Federation

E. A. Chernyshev

Russian Federation


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For citation:

Knyazev S.Р., Gordeev E.G., Chernyshev E.A. Theoretical study of acidity of dicarbacloso-dodecaboranes(12) and their chloroderivatives. Fine Chemical Technologies. 2008;2(1):31-36. (In Russ.)

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