Chemistry and Structures of Hexakis(halogenomethyl)-, Hexakis(azidomethyl)-, and Hexakis(nitratomethyl)disiloxanes
| Autor: | Muhamed Sućeska, Anian Nieder, Christian G. Schütz, Julia Nafe, Matthias Trunk, Sebastian F. Rest, Burkhard Krumm, Laura Ascherl, Thomas M. Klapötke, Camilla Evangelisti |
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| Rok vydání: | 2013 |
| Předmět: |
Silanes
010405 organic chemistry Organic Chemistry Halide General Chemistry Nuclear magnetic resonance spectroscopy Disiloxane 010402 general chemistry 01 natural sciences Medicinal chemistry Decomposition Catalysis 0104 chemical sciences 3. Good health chemistry.chemical_compound symbols.namesake Decomposition pathway chemistry symbols Organic chemistry Azide Raman spectroscopy azides • energetic materials • halides • NMR spectroscopy silanes |
| Zdroj: | Chemistry - A European Journal. 19:9198-9210 |
| ISSN: | 0947-6539 |
| Popis: | An investigation of the structures and chemistry of substituted hexamethyl disiloxanes ((XCH2)3Si)2O; X=F, Cl, Br, I, N3 , and ONO2) is reported. New synthetic routes to the precursor hexakis(chloromethyl)disiloxane are presented. The products with X=Cl, Br, I, and N3 were characterized by NMR, IR, and Raman spectroscopy. In addition, the single-crystal structures of the products with X=Cl, Br, and I are discussed in detail. The compounds with X=F and ONO2 were not obtained in their pure form; instead investigations of the decomposition products revealed their conversion into intermediates. Theoretical calculations of the gas-phase structures at the B3LYP/cc-pVDZ, B3LYP/3-21G, MP2/6-31G*, and MP2/3-21G levels of theory are used to explain the chemical and physical behavior of the compounds with X=Cl, Br, I, N3, and ONO2. A new decomposition pathway of hexakis(nitratomethyl)disiloxane is presented and is used to explain their remarkable instability. The energetic properties and values of the nitrate and azide derivatives were calculated at the CBS-4M level of theory by using the improved EXPLO5 computer code version 6.01. |
| Databáze: | OpenAIRE |
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