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Reaction pathways for the formation of zirconocene phosphinidene complex Cp 2 Zr(PR 3 )PR from Cp 2 ZrCl 2 and LiH and LiPRH and its reactivity to 1,2-dichloroethane are explored with density functional theory using model structures that are devoid of substituents. After the initial Cp 2 Zr(Cl)PH 2 is generated with LiPH 2 reaction with LiH is...
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