STRUCTURE AND CATALYTIC PROPERTIES OF (ACETYLACETONATO-kappa O-2,O ')BIS(TRI(2-FURYL)PHOSPHINE) PALLADIUM(II) TETRAFLUOROBORATE

Reaction of Pd(acac)(2) with BF3 center dot OEt2 in the presence of tri(2-furyl)phosphine in toluene yields complex [Pd(acac)(TFP)(2)]BF4 (I) (TFP is tri(2-furyl)phosphine) whose structure is determined by XRD. The crystal structure of I contains short HMIDLINE HORIZONTAL ELLIPSISF contacts. The energies of these contacts are studied using DFT quantum chemical methods. Coordination complex I in combination with BF3 center dot OEt2 in appropriate concentrations and solvents demonstrates catalytic activity in the reaction of morpholine allylic alkylation characterized by the catalyst turnover number from 198 mol to 268 mol of 4-allylmorpholine per mole of palladium and an integral selectivity to the main product of 88-99%.

Automated summary

The reaction of Pd(acac)(2) with BF3·OEt2 in the presence of tri(2-furyl)phosphine resulted in the formation of a new complex, [Pd(acac)(TFP)(2)]BF4 (I), whose structure was determined by XRD. This complex showed catalytic activity in the allylic alkylation reaction with high turnover number and selectivity to the main product.