Children learn through play, and they learn more than adults might expect. Science experiments are a great way to spark their curiosity, get their minds active, and encourage them to do something that doesn’t involve a screen. 224311-51-7, C20H27P. A document type is Article, introducing its new discovery., name: 2-(Di-tert-Butylphosphino)biphenyl
The high regioselectivity of the iridium-catalyzed [2 + 2 + 2] cycloaddition of unsymmetrical alpha,omega-diynes with nitriles was experimentally determined by Takeuchi and co-workers. In the present study, the regioselectivity in the iridium-catalyzed [2 + 2 + 2] cycloadditions of phenyl- A nd trimethylsilyl-substituted alpha,omega-diynes with acetonitrile was examined using PBE-D2-level DFT calculations. The obtained results show that the pathways that produce the pyridine substituted with a phenyl group at the alpha-position are preferred in the case of a phenyl-substituted diyne, while the pathways that yield the pyridine substituted with a trimethylsilyl group at the beta-position are favored in the reaction of a trimethylsilyl-substituted diyne. The obtained results agree with experimentally observed regioselectivities. The structural configuration around the iridium atom affects the energetically preferred pathway beyond the formation of the end-on complex between acetonitrile and iridacyclopentadiene. In addition, both the steric and electronic effects of the substituents on the alpha-carbon atom play important roles in determining the regioselectivity.
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Reference：
Phosphine ligand,
Chiral phosphine ligands in asymmetric synthesis. Molecular structure and absolute configuration of (1,5-cyclooctadiene)-(2S,3S)-2,3-bis(diphenylphosphino)butanerhodium(I) perchlorate tetrahydrofuran solvate