Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, (BUTE), Szent Gellért tér 4, 1521, Budapest, Hungary.
Dalton Trans. 2010 Oct 21;39(39):9347-52. doi: 10.1039/c0dt00197j. Epub 2010 Aug 17.
56 insertion reactions between seven silylenes and eight reactants were investigated using B3LYP/cc-pVTZ method. The reaction energies and the stability of the silylenes are in good correlation. Silaimidazole-2-ylidene gives the highest reaction energies while Kira's stable five membered ring dialkylsilylene shows the smallest reaction energies. All the reaction energies and activation energies of the six-membered ring diazasilylene ({HCCMeN(R)}Si, R = 2,6-diisopropylphenyl) were found equal to that of the saturated five-membered diazasilole. The sum of the reaction free energies (ΔG) and activation free energies (ΔG(‡)) of a reaction depend on the reactant but are independent of the silylene.
使用 B3LYP/cc-pVTZ 方法研究了七种硅烯与八种反应物之间的 56 个插入反应。反应能与硅烯的稳定性有很好的相关性。硅亚胺-2-亚基给出了最高的反应能，而 Kira 稳定的五元环二烷基硅烯显示出最小的反应能。所有六元环二氮杂硅烯（{HC[CMeN（R）]（2）}Si，R = 2,6-二异丙基苯基）的反应能和活化能都与饱和五元二氮杂硅环相同。反应自由能（ΔG）和活化自由能（ΔG（‡））的总和取决于反应物，但与硅烯无关。
