Computational investigations on the electronic and structural properties of the unsaturated silylenoid HP=SiLiF
| Autor: | Yuhua Qi, Ma Jing, Maoxia He, Chongjuan Xu, Bing Geng |
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| Rok vydání: | 2014 |
| Předmět: |
Organic Chemistry
Silylene Ring (chemistry) Silane Catalysis Computer Science Applications Inorganic Chemistry chemistry.chemical_compound Crystallography Computational Theory and Mathematics chemistry Insertion reaction Computational chemistry Silylenoid Density functional theory Physical and Theoretical Chemistry |
| Zdroj: | Journal of Molecular Modeling. 20 |
| ISSN: | 0948-5023 1610-2940 |
| DOI: | 10.1007/s00894-014-2213-9 |
| Popis: | The structures of unsaturated silylenoid HP=SiLiF were studied by density functional theory at the B3LYP/6-311+G(d,P) level. Four equilibrium structures, the three-membered ring (1), the four-membered ring (2), the “classical” silane (3), and the linear (4) structures, were located. Their energies are in the order of 4 > 3 > 1 > 2. To exploit the stability of HP=SiLiF, the insertions reaction of 2 and HP=Si into C-Cl have been investigated, respectively. The results show that the insertion of HP=Si is more favorable. To compare with the saturated silylenoid, the insertion reaction of H2SiLiF was also investigated. The calculations indicate that the insertion of HP=SiLiF (2) is more favorable. The unsaturated siylenoid HP=SiLiF has similar reaction characters to saturated silylenoid H2SiLiF and silylene HP=Si. |
| Databáze: | OpenAIRE |
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