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Conformational Analysis of One‐Dimensional Coordination Polymers Based on [Cp 2 Cr 2 (CO) 4 (μ,η 2 ‐P 2 )] by Solid‐State Multinuclear NMR Spectroscopy and Density Functional Calculations
Author(s) -
Scheer Manfred,
Gregoriades Laurence J.,
Zabel Manfred,
Sierka Marek,
Zhang Long,
Eckert Hellmut
Publication year - 2007
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.200700092
Subject(s) - chemistry , crystallography , magic angle spinning , polymer , moiety , supramolecular chemistry , density functional theory , solid state , solid state nuclear magnetic resonance , halide , nuclear magnetic resonance spectroscopy , stereochemistry , crystal structure , computational chemistry , inorganic chemistry , nuclear magnetic resonance , organic chemistry , physics
Reaction of the complex [Cp 2 Cr 2 (CO) 4 (μ,η 2 ‐P 2 )] ( 2 ) with copper(I) halides leads to the quantitative formation of the new one‐dimensional (1D) linear polymers [CuX{Cp 2 Cr 2 (CO) 4 (μ,η 2 :η 1 :η 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 31 P magic angle spinning (MAS) NMR spectra is interpreted with the help of density functional theory (DFT) calculations, which suggest that the 31 P chemical shifts are extremely sensitive to the position of the phosphorus atoms with respect to the cones of anisotropy of the carbonyl ligands. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)