Theoretical study of acidity of dicarbacloso-dodecaboranes(12) and their chloroderivatives
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...
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| Format: | Article |
| Language: | Russian |
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MIREA - Russian Technological University
2008-02-01
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| Series: | Тонкие химические технологии |
| Online Access: | https://www.finechem-mirea.ru/jour/article/view/1463 |
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| author | S. Р. Knyazev E. G. Gordeev E. A. Chernyshev |
| author_facet | S. Р. Knyazev E. G. Gordeev E. A. Chernyshev |
| author_sort | S. Р. Knyazev |
| collection | DOAJ |
| description | 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 |
| format | Article |
| id | doaj-art-e92eea77a78d43819a3f137c68d414f1 |
| institution | DOAJ |
| issn | 2410-6593 2686-7575 |
| language | Russian |
| publishDate | 2008-02-01 |
| publisher | MIREA - Russian Technological University |
| record_format | Article |
| series | Тонкие химические технологии |
| spelling | doaj-art-e92eea77a78d43819a3f137c68d414f12025-08-20T03:23:19ZrusMIREA - Russian Technological UniversityТонкие химические технологии2410-65932686-75752008-02-012131361458Theoretical study of acidity of dicarbacloso-dodecaboranes(12) and their chloroderivativesS. Р. KnyazevE. G. GordeevE. A. ChernyshevQuantum-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 elucidatedhttps://www.finechem-mirea.ru/jour/article/view/1463 |
| spellingShingle | S. Р. Knyazev E. G. Gordeev E. A. Chernyshev Theoretical study of acidity of dicarbacloso-dodecaboranes(12) and their chloroderivatives Тонкие химические технологии |
| title | Theoretical study of acidity of dicarbacloso-dodecaboranes(12) and their chloroderivatives |
| title_full | Theoretical study of acidity of dicarbacloso-dodecaboranes(12) and their chloroderivatives |
| title_fullStr | Theoretical study of acidity of dicarbacloso-dodecaboranes(12) and their chloroderivatives |
| title_full_unstemmed | Theoretical study of acidity of dicarbacloso-dodecaboranes(12) and their chloroderivatives |
| title_short | Theoretical study of acidity of dicarbacloso-dodecaboranes(12) and their chloroderivatives |
| title_sort | theoretical study of acidity of dicarbacloso dodecaboranes 12 and their chloroderivatives |
| url | https://www.finechem-mirea.ru/jour/article/view/1463 |
| work_keys_str_mv | AT srknyazev theoreticalstudyofacidityofdicarbaclosododecaboranes12andtheirchloroderivatives AT eggordeev theoreticalstudyofacidityofdicarbaclosododecaboranes12andtheirchloroderivatives AT eachernyshev theoreticalstudyofacidityofdicarbaclosododecaboranes12andtheirchloroderivatives |