Neutral Organometallic Halogen Bond Acceptors: Halogen Bonding in Complexes of PCPPdX (X = Cl, Br, I) with Iodine (I(2)), 1,4-Diiodotetrafluorobenzene (F4DIBz), and 1,4-Diiodooctafluorobutane (F8DIBu).
The behavior of a sterically crowded neutral pincer {2,6-bis[(di-t-butylphosphino)methyl]-phenyl}palladium (PCPPd) halides, PCPPdX (X = Cl, Br or I), as XB acceptors with strong halogen bond (XB) donors, iodine (I2), 1,4-diiodotetrafluorobenzene (F4DIBz), and 1,4-diiodooctafluorobutane (F8DIBu) were studied in the solid state. The co-crystallization experiments afforded high-quality single crystals of XB complexes PCPPdCl–I2 (1a), PCPPdBr–I2 (2a), PCPPdI–I2(3a), PCPPdCl–F4DIBz (1b), PCPPdBr–F4DIBz (2b), and PCPPdBr–F8DIBu (2c). The 1:1 iodine complexes (1a, 2a, and 3a) all showed a strong halogen bonding interaction, the reduction of the sum of the van der Waals radii of halogen to iodine b…
Spin Density Maps in the Triplet Ground State of [Cu2(t-Bupy)4(N3)2](ClO4)2 (t-Bupy = p-tert-butylpyridine): A Polarized Neutron Diffraction Study
This paper is devoted to the determination of the spin distribution in the spin triplet ground state of [Cu-2(t-Bupy)(4)(N-3)(2)](ClO4)(2), With t-Bupy = p-tert-butylpyridine. The crystal structure, previously solved at room temperature from X-ray diffraction, has been redetermined at 18 K from unpolarized neutron diffraction. The structure consists of binuclear cations in which Cu2+ ions are doubly bridged by azido groups in the 1,1-fashion, and noncoordinated perchlorate anions. The experimental spin distribution has been determined from polarized neutron diffraction (PND) at 1.6 K under 50 kOe. The spin populations have been found to be strongly positive on the Cu2+ ions, weakly positive…
Preparation of potentially porous, chiral organometallic materials through spontaneous resolution of pincer palladium conformers.
Understanding the mechanism by which advanced materials assemble is essential for the design of new materials with desired properties. Here, we report a method to form chiral, potentially porous materials through spontaneous resolution of conformers of a PCP pincer palladium complex ({2,6-bis[(di-t-butylphosphino)methyl]phenyl}palladium(II)halide). The crystallisation is controlled by weak hydrogen bonding giving rise to chiral qtz-nets and channel structures, as shown by 16 such crystal structures for X = Cl and Br with various solvents like pentane and bromobutane. The fourth ligand (in addition to the pincer ligand) on palladium plays a crucial role; the chloride and the bromide primaril…
A Novel Na(I) Coordination Complex with s-Triazine Pincer Ligand: Synthesis, X-ray Structure, Hirshfeld Analysis, and Antimicrobial Activity
The pincer ligand 2,4-bis(3,5-dimethyl-1H-pyrazol-1-yl)-6-methoxy-1,3,5-triazine (bpmt) was used to synthesize the novel [Na(bpmt)2][AuCl4] complex through the self-assembly method. In this complex, the Na(I) ion is hexa-coordinated with two tridentate N-pincer ligands (bpmt). The two bpmt ligand units are meridionally coordinated to Na(I) via one short Na-N(s-triazine) and two slightly longer Na-N(pyrazole) bonds, resulting in a distorted octahedral geometry around the Na(I) ion. In the coordinated bpmt ligand, the s-triazine core is not found to be coplanar with the two pyrazole moieties. Additionally, the two bpmt units are strongly twisted from one another by 64.94°. Based on Hirshf…