Can Cp2Zr(C2H4) Easily React with Hydrosilane? Theoretical Study
DFT calculations clearly show that a zirconocene–ethylene complex, Cp2Zr(C2H4), easily reacts with hydrosilane, SiH4, to afford either Cp2Zr(H)(C2H4SiH3) or Cp2Zr(SiH3)(C2H5). In the transition state, the Si–H anti-bonding σ*-orbital of SiH4 overlaps well with the π-back donating molecular orbital between Zr dπ and C2H4 π* orbitals.