Stabilizing influence of silicon substitution on dibenzene and its isomers
| Autor: | Narayanasami Sathyamurthy, Arghadip Koner |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
chemistry.chemical_classification
Materials science Silicon Double bond 010405 organic chemistry Substitution (algebra) chemistry.chemical_element General Chemistry 010402 general chemistry 01 natural sciences 0104 chemical sciences Crystallography Dipole chemistry Ab initio quantum chemistry methods Tetrahedron Molecular orbital Basis set |
| Zdroj: | Journal of Chemical Sciences. 131 |
| ISSN: | 0973-7103 0974-3626 |
| DOI: | 10.1007/s12039-018-1576-3 |
| Popis: | The stabilizing effect of silicon substitution on sixteen different isomers of dibenzene $$(\hbox {C}_{{12}}\hbox {H}_{12})$$ has been investigated using second-order Moller-Plesset perturbation (MP2) theory and the cc-pVDZ basis set. While the most stable isomers of $$\hbox {Si}_{{12}}\hbox {H}_{12 }$$ have only Si–Si bonds, some of the stable isomers have isolated $$\hbox {Si}{=}\hbox {Si}$$ bonds and may be amenable to experimental observation. Vibrational frequencies were calculated for the optimized geometries at the Hartree-Fock level of theory to ensure that they corresponded to true minima on the potential energy landscape. Natural bonding orbital analysis confirms the existence of isolated $$\hbox {Si}{=}\hbox {Si}$$ double bonds in some of the isomers. Dipole moment values were determined to check for the presence of centre of symmetry in certain geometries. Ab initio calculations suggest that silicon analogs of several isomers of unstable dibenzene moiety are stable. While the most stable isomers of $$\hbox {Si}_{{12}}\hbox {H}_{{12}}$$ have all tetrahedral silicon atoms, some of the stable isomers do contain $$\hbox {Si}{=}\hbox {Si}$$ bonds, suggesting that they may be amenable to experimental observation. |
| Databáze: | OpenAIRE |
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