Chemistry is an experimental science, and the best way to enjoy it and learn about it is performing experiments. Formula: C51H42O3Pd2. Introducing a new discovery about 52409-22-0, Name is Pd2(DBA)3
Computational ligand design for the reductive elimination of ArCF 3 from a small bite angle PdII complex: Remarkable effect of a perfluoroalkyl phosphine
To date only three ligands are known to trigger the challenging reductive elimination of ArCF3 from PdII. We report the computational design of a bidentate trifluoromethylphosphine ligand that although exhibiting a generally ineffective small bite angle is predicted to give facile reductive elimination. Our experimental verification gave quantitative formation of ArCF3 at 80-C within 2 h. This highlights the distinct effect of P-CF3 in organometallic reactivity and constitutes a proof-of-principle study of computational reactivity design. Theory meets practice: Computational studies have been used to design a ligand that triggers reactions that are not self-evident and may upon first inspection contrast the generally accepted trends. This study led to the synthesis of a {PdII(Ph)(CF3)} complex containing a bidentate trifluoromethylphosphine ligand with a small bite angle that demonstrates high reactivity towards the reductive elimination of PhCF3.
Note that a catalyst decreases the activation energy for both the forward and the reverse reactions and hence accelerates both the forward and the reverse reactions.Formula: C51H42O3Pd2, you can also check out more blogs about52409-22-0
Reference：
Chapter 1 An introduction to palladium catalysis,
Palladium/carbon catalyst regeneration and mechanical application method