Conformational Analysis of One‐Dimensional Coordination Polymers Based on [Cp2Cr2(CO)4(μ,η2‐P2)] by Solid‐State Multinuclear NMR Spectroscopy and Density Functional Calculations
Conformational Analysis of One‐Dimensional Coordination Polymers Based on [Cp2Cr2(CO)4(μ,η2‐P2)] by Solid‐State Multinuclear NMR Spectroscopy and Density Functional Calculations
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基于[Cp2Cr2(CO)4(μ,η2-P2)]的一维配位聚合物的固态多核核磁共振波谱和密度泛函计算的构象分析
DOI：
10.1002/ejic.200700092
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发表时间：
2007
影响因子：
2.3
通讯作者：
H. Eckert
中科院分区：
文献类型：
--
作者：
M. Scheer;L. Gregoriades;M. Zabel;M. Sierka;Long Zhang;H. Eckert
配合物[Cp_2Cr_2（CO）_4（，2-P_2）]（2）与卤化铜（I）反应，定量生成一维线性聚合物[CuX{Cp_2Cr_2（CO）_4（，2：1：1-P_2）}]_n [X = Cl（3），Br（4），I（5）].聚合物3-5是包含2作为连接部分的超分子聚集体的第一个实例。比较了3-5的固态结构，并借助密度泛函理论（DFT）计算解释了它们对相应固态31 P魔角自旋（MAS）NMR谱的显著影响，这表明31 P化学位移对磷原子相对于羰基配体各向异性锥的位置极其敏感。
Reaction of the complex [Cp2Cr2(CO)4(,2-P2)] (2) with copper(I) halides leads to the quantitative formation of the new one-dimensional (1D) linear polymers [CuX{Cp2Cr2(CO)4(,2:1:1-P2)}]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 31P magic angle spinning (MAS) NMR spectra is interpreted with the help of density functional theory (DFT) calculations, which suggest that the 31P chemical shifts are extremely sensitive to the position of the phosphorus atoms with respect to the cones of anisotropy of the carbonyl ligands.