Naslov
Chemistry and Structures of Hexakis(halogenomethyl)-, Hexakis(azidomethyl)-, and Hexakis(nitratomethyl)disiloxanes

Autori
Ascherl, Laura ; Evangelisti, Camilla ; Klapçtke, Thomas M. ; Krumm, Burkhard ; Nafe, Julia ; Nieder, Anian ; Rest, Sebastian ; Schutz, Christian ; Sućeska, Muhamed ; Trunk, Matthias

Izvornik
Chemistry : a European journal (0947-6539) 19 (2013), 28; 9198-9210

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
azides; • energetic materials; • halides; • NMR spectroscopy; silanes

Sažetak
An investigation of the structures and chemistry of substituted hexaACHTUNGTRENUNGmethyl 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 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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Kemijsko inženjerstvo

POVEZANOST RADA