Theoretical study of acidity of dicarbacloso-dodecaboranes(12) and their chloroderivatives
| Autor: | S. Р. Knyazev, E. G. Gordeev, E. A. Chernyshev |
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| Jazyk: | ruština |
| Rok vydání: | 2008 |
| Předmět: | |
| Zdroj: | Тонкие химические технологии, Vol 2, Iss 1, Pp 31-36 (2008) |
| Druh dokumentu: | article |
| ISSN: | 2410-6593 2686-7575 |
| Popis: | 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 |
| Databáze: | Directory of Open Access Journals |
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