PARTICULAR MECHANISMS ON INSERTION OF ETHYLENE INTO Zr–H BOND OF Cp2ZrH2: A DFT STUDY
2008 ◽
Vol 07
(05)
◽
pp. 933-941
Keyword(s):
The mechanistic study on the insertion of ethylene into the Zr – H bond of Cp2 ZrH 2 to give Cp 2 Zr ( H )( CH 2 CH 3) is performed with the aid of density functional theory calculations. Two possible insertion pathways are proposed. One is the side-insertion and the other is the central-insertion. The rate-determining step is the ethylene insertion in the former path and formation of the adduct in the latter path. Our results of calculations predicted that the central-insertion path is preferred kinetically over the side-insertion path. Two types of Zr ⋯ H – C agostic interactions having different stabilities are described.
2016 ◽
Vol 55
(6)
◽
pp. 2855-2863
◽
2016 ◽
Vol 6
(18)
◽
pp. 6861-6869
◽
2013 ◽
Vol 9
◽
pp. 323-331
◽
2017 ◽
Vol 19
(29)
◽
pp. 19478-19486
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2017 ◽
Vol 897
◽
pp. 269-274
◽
2003 ◽
Vol 59
(11)
◽
pp. m432-m434
2016 ◽