Effects of bulky substituent groups on the Si-Si triple bonding in RSi equivalent to SiR and the short Ga-Ga distance in Na-2[RGaGaR]: A theoretical study

摘要

The steric and electronic effects of bulky aryl and silyl groups on the Si-Si triple bonding in RSi equivalent to SiR and the short Ga-Ga distance in Na-2[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-iPr(2))(2), Ar* = C6H3-2,6-(C6H2-2,4,6-iPr(3))(2), SiMe(SitBu(3))(2), and SiiPrDiS(2) (Dis = CH(SiMe3)(2)) are investigated and characterized. The importance of large basis sets is emphasized for density functional calculations. (c) 2006 Elsevier B.V. All rights reserved.