Abstract
Computational methods were utilized to study the formation of a dimeric neopentylpalladium(II) amido complex (D), which is an important side reaction that inhibits the desired C-N bond coupling. The dimeric core of D contains asymmetric bridging of the anilide groups. Electron density analyses indicate that each palladium center of D forms a dative bond to the nitrogen trans to the coordinated phosphine, while the bond to the nitrogen cis to the phosphine lies closer to the covalent regime. Analysis of the structure of D was corroborated by a study of the frontier orbitals and the energetics of dimerization. D was proposed to be generated by the monomers with cis P,N configuration rather than those with trans P,N configuration. Calculations further suggested the critical importance of dispersion interactions upon dimerization.
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