Scheer, M and Gregoriades, L and Bai, JF and Sierka, M and Brunklaus, G and Eckert, H (2005) One-dimensional polymers based on [{CpMo(CO)(2)}(2)(mu,eta(2)-P-2)]: Solid-state conformation analysis by NMR spectroscopy and DFT calculations. CHEMISTRY-A EUROPEAN JOURNAL, 11 (7). pp. 2163-2169. ISSN 0947-6539, 1521-3765
Full text not available from this repository. (Request a copy)Abstract
Reaction of the complex [{CpMo(CO)(2)}(2)(mu,eta(2)-P-2)] (1) with Cu-I halides leads to the quantitative formation of the novel one-dimensional linear polymers [CuX{Cp2Mo2(CO)(4)-(mu,eta(2):eta(1)-P-2)}](infinity) (X-Cl (4). Br (5), I (6)). The same products 4 and 5 were obtained when 1 was treated with CuCl2 and CuBr2, respectively. The solid-state structures are compared and their remarkable influence on the respective P-31 magic angle spinning (MAS) NMR spectra is interpreted with the help of density functional theory (DFT) calculations on the model compounds [{(CuX)(2){Cp2Cr2-(CO)(4)(mu,eta(2):eta(1)-P-2)}(2)}(3)] (X-Cl (4a), Br (5a)) in which the molybdenum atoms are replaced by their lighter homologue chromium.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | INCLUDING ATOMIC ORBITALS; DENSITY-FUNCTIONAL THEORY; GAUSSIAN-BASIS SETS; TRANSITION-METALS; CRYSTAL-STRUCTURE; APPROXIMATION; ARCHITECTURE; COMPLEXES; CHEMISTRY; DESIGN; density functional calculations; molybdenum; NMR spectroscopy; phosphorus; polymers; solid-state structures |
| 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: | 19 May 2021 10:37 |
| Last Modified: | 19 May 2021 10:37 |
| URI: | https://pred.uni-regensburg.de/id/eprint/36358 |
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