Browsing by Author "Wieduwilt, EK"

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    Fast and accurate quantum crystallography: from small to large, from light to heavy
    (American Chemical Society, 2019-10-21) Malaspina, LA; Wieduwilt, EK; Bergmann, J; Kleemiss, F; Meyer, B; Ruiz-López, MF; Pal, R; Hupf, E; Beckmann, J; Piltz, RO; Edwards, AJ; Grabowsky, S; Genoni, A
    The coupling of the crystallographic refinement technique Hirshfeld atom refinement (HAR) with the recently constructed libraries of extremely localized molecular orbitals (ELMOs) gives rise to the new quantum-crystallographic method HAR-ELMO. This method is significantly faster than HAR but as accurate and precise, especially concerning the free refinement of hydrogen atoms from X-ray diffraction data, so that the first fully quantum-crystallographic refinement of a protein is presented here. However, the promise of HAR-ELMO exceeds large molecules and protein crystallography. In fact, it also renders possible electron-density investigations of heavy elements in small molecules and facilitates the detection and isolation of systematic errors from physical effects. © 2019 American Chemical Society
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    Nickel and palladium complexes of a PP(O)P pincer ligand based upon a peri-substituted acenaphthyl scaffold and a secondary phosphine oxide
    (American Chemical Society, 2022-05-24) Duvinage, D; Puylaert, P; Wieduwilt, EK; Malaspina, LA; Edwards, AJ; Lork, E; Mebs, S; Hupf, E; Grabowsky, S; Beckmann, J
    A PP(O)P pincer ligand based upon a peri-substituted acenaphthyl (Ace) scaffold and a secondary phosphine oxide, (5-Ph2P-Ace-6-)2P(O)H, was prepared and fully characterized including a neutron diffraction study. The reaction with [Ni(H2O)6]Cl2and PdCl2produced ionic metal(II) complexes [κ3-P,P',P''((5-Ph2P-Ace-6-)2P(OH))MCl]Cl, which upon addition of Et3N gave rise to zwitterionic metal(II) complexes κ3-P,P',P''((5-Ph2P-Ace-6-)2P(O))MCl (M = Ni, Pd). The reaction with Ni(COD)2(COD = cyclooctadiene) provided the η3-cyclooctenyl Ni(II) complex κ3-P,P',P''((5-Ph2P-Ace-6-)2P(O))Ni(η3-C8H13). A detailed complementary bonding analysis of the P-H, P-O, and P-M interactions was carried out (M = Ni, Pd). © 2022 American Chemical Society.