Can Cp2Zr(C2H4) easily react with hydrosilane?: Theoretical study

被引：0
|
作者：
Sakaki, S [1 ]
Takayama, T
Sugimoto, M
机构：
[1] Inst Fundamental Res Organ Chem, Higashi Ku, Fukuoka 8128581, Japan
[2] Kumamoto Univ, Sch Sci & Technol, Kumamoto 8608555, Japan
来源：
CHEMISTRY LETTERS | 2001年 / 12期
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中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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 sigma*-orbital of SiH4 overlaps well with the it-back donating molecular orbital between Zr d(pi) and C2H4 pi* orbitals.
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页码：1222 / 1223
页数：2
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