Dicarba-<i>nido-</i>undecaborates: topological analysis
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...
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| Format: | Article |
| Language: | Russian |
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MIREA - Russian Technological University
2011-12-01
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| Series: | Тонкие химические технологии |
| Subjects: | |
| Online Access: | https://www.finechem-mirea.ru/jour/article/view/1184 |
| _version_ | 1797882140294119424 |
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| author | S. P. Knyazev E. G. Gordeev A. Yu. Kostyukovitch A. Yu. Shkulipa |
| author_facet | S. P. Knyazev E. G. Gordeev A. Yu. Kostyukovitch A. Yu. Shkulipa |
| author_sort | S. P. Knyazev |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-10T03:31:16Z |
| format | Article |
| id | doaj.art-cfbc13bc53e24f178ae1e137692d23bb |
| institution | Directory Open Access Journal |
| issn | 2410-6593 2686-7575 |
| language | Russian |
| last_indexed | 2024-04-10T03:31:16Z |
| publishDate | 2011-12-01 |
| publisher | MIREA - Russian Technological University |
| record_format | Article |
| series | Тонкие химические технологии |
| spelling | doaj.art-cfbc13bc53e24f178ae1e137692d23bb2023-03-13T07:25:32ZrusMIREA - Russian Technological UniversityТонкие химические технологии2410-65932686-75752011-12-016635421178Dicarba-<i>nido-</i>undecaborates: topological analysisS. P. Knyazev0E. G. Gordeev1A. Yu. Kostyukovitch2A. Yu. Shkulipa3M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571Calculations 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.https://www.finechem-mirea.ru/jour/article/view/1184dicarba-nido-undecaboratescarboranesab initio calculationsfull electron densitytopological analysisquantum theory «atoms in molecules» |
| spellingShingle | S. P. Knyazev E. G. Gordeev A. Yu. Kostyukovitch A. Yu. Shkulipa Dicarba-<i>nido-</i>undecaborates: topological analysis Тонкие химические технологии dicarba-nido-undecaborates carboranes ab initio calculations full electron density topological analysis quantum theory «atoms in molecules» |
| title | Dicarba-<i>nido-</i>undecaborates: topological analysis |
| title_full | Dicarba-<i>nido-</i>undecaborates: topological analysis |
| title_fullStr | Dicarba-<i>nido-</i>undecaborates: topological analysis |
| title_full_unstemmed | Dicarba-<i>nido-</i>undecaborates: topological analysis |
| title_short | Dicarba-<i>nido-</i>undecaborates: topological analysis |
| title_sort | dicarba i nido i undecaborates topological analysis |
| topic | dicarba-nido-undecaborates carboranes ab initio calculations full electron density topological analysis quantum theory «atoms in molecules» |
| url | https://www.finechem-mirea.ru/jour/article/view/1184 |
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