Theoretical Studies on Relative Stability of Cationic 1,10-Phenanthroline Palladium Complexes Bearing Alkyl Groups by Using Designed Alkane Templates
Kazuma Muto,
Miho Hatanaka,
Fumitoshi Kakiuchi
et al.
Abstract:Density functional theory (DFT) calculations were conducted by using designed alkane templates, 2-methylpentane and 2-methylhexanes, which allowed for effective comparison of relative stabilities of alkylpalladium complexes with various numbers of branches at the α-carbon and the agostic β-carbon. The calculation results suggested that the alkylpalladium complexes bearing a 1,10-phenanthroline ligand are more stabilized when they have more branches at the α-carbon. In addition, the complexes with an agostic β-… Show more
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