Structure and vibrational properties of ethyltrioxorhenium(VII), C2H5ReO3, investigated by gas electron diffraction, single crystal X-ray diffraction, IR spectroscopy and quantum chemical calculations
Structure and vibrational properties of ethyltrioxorhenium(VII), C2H5ReO3, investigated by gas electron diffraction, single crystal X-ray diffraction, IR spectroscopy and quantum chemical calculations
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通过气体电子衍射、单晶 X 射线衍射、红外光谱和量子化学计算研究乙基三氧铼 (VII)、C2H5ReO3 的结构和振动性质
DOI：
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发表时间：
2002
期刊：
影响因子：
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通讯作者：
H. V. Volden
中科院分区：
文献类型：
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作者：
A. J. Downs;M. Geisberger;J. Green;T. M. Greene;A. Haaland;W. Herrmann;L. J. Morris;S. Parsons;W. Scherer;H. V. Volden
本文从C2H5ReO3分子的整体Cs对称性出发，分析了气态乙基三氧铼（VII）的电子衍射图。最小二乘精化得到以下维度（ra在A中，角在度中）：Re-C 2.095(6), C-C 1.530(16), Re-O 1.711(2), C-H 1.106(13), Re-C 112.0(9)和O-Re-C 104.6(5)。该化合物形成单斜晶[a]
The electron diffraction pattern of gaseous ethyltrioxorhenium(VII) has been analysed in terms of a C2H5ReO3 molecule with Cs symmetry overall. Least-squares refinement yields the following dimensions (ra in A, angles in deg): Re–C 2.095(6), C–C 1.530(16), Re–O 1.711(2), C–H 1.106(13), Re–C–C 112.0(9), and O–Re–C 104.6(5). The compound forms monoclinic crystals [a
= 6.421(3), b
= 5.111(2), c
= 15.108(5) A; β
= 98.01(4)° at 150 K] composed of discrete molecules little different dimensionally from the gaseous species. Both the structure and IR spectrum of the molecule isolated in an Ar matrix are well reproduced by density functional theory (DFT) calculations. There is no hint of anything unusual about the geometry of the C2H5Re fragment, but
the C–C–Re skeleton is appreciably stiffer to bending at the Cα atom than is the C–C–Ti skeleton in the titanium compound C2H5TiCl3.