A Theoretical Study of the Half-Sandwich Silicon(II) Cation [(Me5C5)Si]+ and of the Cationic Complex [(Me5C5)Si (DME)]+
| Autor: | Kinga Leszczyńska, Raphael J. F. Berger, Peter Jutzi |
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| Rok vydání: | 2010 |
| Předmět: |
Materials science
Silicon Inorganic chemistry Cationic polymerization chemistry.chemical_element Electronic Optical and Magnetic Materials Atomic orbital chemistry Ab initio quantum chemistry methods Physics::Atomic and Molecular Clusters Cluster (physics) Physical chemistry Ground state Dispersion (chemistry) Excitation |
| Zdroj: | Silicon. 2:229-234 |
| ISSN: | 1876-9918 1876-990X |
| Popis: | Ab-initio calculations have been performed for the half-sandwich cation [(Me5C5)Si]+ and its DME complex [(Me5C5)Si(DME)]+. For these cations, the ground state energies, the complexation energy, the frontier orbitals, the vertical singlet-triplet excitation energies, and the natural atomic charges have been calculated. In both cations, the “lone-pair” at silicon does not represent the HOMO. The nature of the weak dative O → Si bond can best be described in terms of electrostatic and attractive dispersion interactions. The DME coordination destabilizes the cluster orbitals and slightly enhances the positive charge at silicon. |
| Databáze: | OpenAIRE |
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