Scheer, Manfred and Gregoriades, Laurence J. and Zabel, Manfred and Sierka, Marek and Zhang, Long and Eckert, Hellmut (2007) Conformational analysis of one-dimensional coordination polymers based on [CP2Cr2(CO)(4)(mu,eta(2)-P2)] by solid-state multinuclear NMR spectroscopy and density functional calculations. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (18). pp. 2775-2782. ISSN 1434-1948,
Full text not available from this repository. (Request a copy)Abstract
Reaction of the complex [Cp2Cr2(CO)(4)(mu,eta(2)-P2)] (2) with copper(I) halides leads to the quantitative formation of the new one-dimensional (1D) linear polymers [CuX{Cp2Cr2(CO)(4)-(mu,eta(2):eta(1):eta(1)-P-2)}](n) [X = Cl (3), Br (4), I (5)]. Polymers 3-5 are the first examples of supramolecular aggregates incorporating 2 as a connecting moiety. The solid-state structures of 3-5 are compared and their remarkable influence on the respective solid-state P-31 magic angle spinning (MAS) NMR spectra is interpreted with the help of density functional theory (DFT) calculations, which suggest that the P-31 chemical shifts are extremely sensitive to the position of the phosphorus atoms with respect to the cones of anisotropy of the carbonyl ligands. (c) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; CRYSTAL-STRUCTURES; BASIS-SETS; CHEMISTRY; PENTAPHOSPHAFERROCENE; APPROXIMATION; COMPLEXES; PSEUDOPOTENTIALS; MOLECULES; chromium; copper; halides; density functional calculations; NMR spectroscopy; phosphorus |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Manfred Scheer |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 04 Dec 2020 08:18 |
| Last Modified: | 11 Jan 2021 06:32 |
| URI: | https://pred.uni-regensburg.de/id/eprint/32648 |
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