Effects of bulky substituent groups on the Si–Si triple bonding in RSiSiR and the short Ga–Ga distance in Na2[RGaGaR]: A theoretical study

The steric and electronic effects of bulky aryl and silyl groups on the Si–Si triple bonding in RSiSiR and the short Ga–Ga distance in Na2[RGaGaR] are investigated by density functional calculations. As typical bulky groups, Tbt = C6H2-2,4,6-{CH(SiMe3)2}3, Ar′ = C6H3-2,6-(C6H3-2,6-iPr2)2, Ar∗ = C6H3-2,6-(C6H2-2,4,6-iPr3)2, SiMe(SitBu3)2, and SiiPrDis2 (Dis = CH(SiMe3)2) are investigated and characterized. The importance of large basis sets is emphasized for density functional calculations.

The steric and electronic effects of bulky aryl and silyl groups (C6H2-2,4,6-{CH(SiMe3)2}3, C6H3-2,6-(C6H3-2,6-iPr2)2, C6H3-2,6-(C6H2-2,4,6-iPr3)2, SiMe(SitBu3)2, and SiiPrDis2) on the Si–Si triple bonding in RSiSiR and the short Ga–Ga distance in Na2[RGaGaR] are investigated by density functional calculations with large basis sets.Figure optionsDownload as PowerPoint slide