Abstract
The facility of axial chirality control of the Pd(II) complex bearing a chirally flexible (tropos) biphenylphosphine (BIPHEP) ligand with combination of diphenylethylenediamine (DPEN) or diaminobinaphthyl (DABN) was theoretically studied by the B3LYP methods and the paired interacting orbital (PIO) analysis. The simple Pd(II) complex models PR3Pd(II) and PR3Pd(II)NMe3 (R = H, Ph), were also employed to probe the bonding interaction of the phosphine−Pd(II) moiety and the trans influence of NMe3 coordination. The PIO analysis of the PPh3Pd(II) complex indicates that the σ-donation to the vacant Pd 4d orbital is amplified, keeping the π-back-donation to the P−C σ* orbital by NMe3 coordination. A similar tendency of the trans influence of the simple model was also observed in the BIPHEP−Pd(II) models. The origin of the strong atropos nature of BIPHEP−Pd(II)/DPEN can be caused by enhancement of the σ-interactions with Pd 4dxz and 4dx2-y2, which are relatively amplified by coordination of a strongly donative DP...
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