Theoretical Study of Nickel-Catalyzed Proximal C–C Cleavage in Benzocyclobutenones with Insertion of 1,3-Diene: Origin of Selectivity and Role of Ligand
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https://figshare.com/articles/dataset/Theoretical_Study_of_Nickel-Catalyzed_Proximal_C_C_Cleavage_in_Benzocyclo_butenones_with_Insertion_of_1_3-Diene_Origin_of_Selectivity_and_Role_of_Ligand/4285919
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资源简介：
Martin and co-workers recently developed
a strategy for Ni(0)-complex-catalyzed
[4 + 4] annulation of primary benzocyclobutenones (BCBs) and
1,3-dienes. A density functional theory study was performed to clarify
the catalytic mechanism. The results provide insights into the origins
of the chemo-, regio-, and diastereoselectivity. The calculation results
explain why only P(C6H5CF3)3, among several candidates, performed well and why the [4 + 4] annulation
of BCB with a 1,3-diene was achieved with a Ni(0) but not with a Rh(I)
catalyst.
创建时间：
2016-12-05
