A comprehensive experimental and theoretical study on the [{(η5-C5H5)2Zr[P(µ-PNEt2)2P(NEt2)2P]}]2O crystalline system
Authors:
- Agnieszka Łapczuk-Krygier,
- Katarzyna Kazimierczuk,
- Jerzy Pikies,
- Mar Ríos-Gutiérrez
Abstract
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.
- Record ID
- CUTbb6e9d6683514febac0764246c4d661c
- Publication categories
- ;
- Author
- Journal series
- Molecules, ISSN , e-ISSN 1420-3049, Biweekly
- Issue year
- 2021
- Vol
- 26
- No
- 23
- Pages
- [1-13]
- Article number
- 7282
- Other elements of collation
- schem.; tab.; Bibliografia (na s.) - 12-13; Bibliografia (liczba pozycji) - 46; Oznaczenie streszczenia - Abstr.; Numeracja w czasopiśmie - Vol. 26, Iss. 23
- Substantive notes
- Section: Organic Chemistry
- Keywords in English
- X-ray crystal structure, zirconocene, phosphetane, ELF, QTAIM
- DOI
- DOI:10.3390/molecules26237282 Opening in a new tab
- URL
- https://www.mdpi.com/1420-3049/26/23/7282/htm Opening in a new tab
- Language
- eng (en) English
- License
- Score (nominal)
- 140
- Publication indicators
- Additional fields
- Indeksowana w: Web of Science, Scopus
- Uniform Resource Identifier
- https://cris.pk.edu.pl/info/article/CUTbb6e9d6683514febac0764246c4d661c/
- URN
urn:pkr-prod:CUTbb6e9d6683514febac0764246c4d661c
* presented citation count is obtained through Internet information analysis, and it is close to the number calculated by the Publish or PerishOpening in a new tab system.