Theoretical study of acidity of dicarbacloso-dodecaboranes(12) and their chloroderivatives
Abstract
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. KnyazevRussian Federation
E. G. Gordeev
Russian Federation
E. A. Chernyshev
Russian Federation
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Review
For citations:
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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