Structure and vibrational properties of ethyltrioxorhenium(VII), C2H5ReO3, investigated by gas electron diffraction, single crystal X-ray diffraction, IR spectroscopy and quantum chemical calculations
| Autor: | Hans V. Volden, Tim M. Greene, Simon Parsons, Leigh J. Morris, Anthony J. Downs, Martin R. Geisberger, Arne Haaland, Wolfgang A. Herrmann, Jennifer C. Green, Wolfgang Scherer |
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| Jazyk: | angličtina |
| Rok vydání: | 2002 |
| Předmět: | |
| Zdroj: | JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS. (17) |
| ISSN: | 1364-5447 1472-7773 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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