Hydrodefluorination of fluoropropane by Cp<sub>2</sub>TiCl<sub>2</sub> / [Et<sub>3</sub>SiHSiEt<sub>3</sub>]<sup>+</sup>
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资源简介：
2-fluoropropane was chosen as a model substrate to study the mechanism of the defluorination of Poly(vinyl fluoride) by the Cp2TiCl2 / [Et3SiHSiEt3]+ catalytic system evidenced by the group of Adrien Normand. Different pathways were computed at the B3LYP-def2-SVP//D3(BJ)-B3LYP-def2-TZVP level of theory. This dataset provides the structures of intermediates and transition states associated with this work.
创建时间：
2026-03-11
