A comprehensive experimental and theoretical study on the [{(η5-C5H5)2Zr[P(µ-PNEt2)2P(NEt2)2P]}]2O crystalline system / Agnieszka Łapczuk-Krygier, Katarzyna Kazimierczuk, Jerzy Pikies, Mar Ríos-Gutiérrez ... więcej

A comprehensive experimental and theoretical study on the [{(η5-C5H5)2Zr[P(µ-PNEt2)2P(NEt2)2P]}]2O crystalline system / Agnieszka Łapczuk-Krygier, Katarzyna Kazimierczuk, Jerzy Pikies, Mar Ríos-Gutiérrez // Molecules [Dokument elektroniczny]. – 2021, Vol. 26, Iss. 23, 13 s. : schem., tab. – Tryb dostępu: https://www.mdpi.com/1420-3049/26/23/7282/htm – Oznaczenie ref./art.: 7282. – Bibliogr. 46 poz., Abstr. – Section: Organic Chemistry. – doi: 10.3390/molecules26237282. – ISSN 1420-3049

The structure of tetraphosphetane zirconium complex C52H100N8OP10Zr21 was determined by single crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/c, with ... więcej

The structure of tetraphosphetane zirconium complex C52H100N8OP10Zr21 was determined by single crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/c, with a = 19.6452(14), b = 17.8701(12), c = 20.7963(14)Å, α = γ = 90°, β = 112.953(7)°, V = 6722.7(8)Å3, Z = 4. The electronic structure of the organometallic complex has been characterized within the framework of Quantum Chemical Topology. The topology of the Electron Localization Function (ELF) and the electron density according to the Quantum Theory of Atoms in Molecules (QTAIM) show no covalent bonds involving the Zr atom, but rather dative, coordinate interactions between the metal and the ligands. This is the first reported case of a Zr complex stabilized by an oxide anion, anionic cyclopentadienyl ligands and rare tetraphosphetane anions.