Crystal structure and FT-IR study of cesium 4-methylbenzenesulfonate

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Abstract

The crystal structure of the title compound has been determined by X-ray diffraction. The crystal is monoclinic, space group P21/C with a=13.483(3)A, b=7.285(1)A, c=10.352(2)A, β=110.43(3)°, and Z=4, V=952.8(3)A3, Dc=2.120 g cm−3, λ(MoKα)=0.71073A, μ=4.033 mm−1, F(000)=576, final weighted R=0.0391 for 1863 unique reflections. The cesium atom is coordinated to six oxygen atoms from five sulfonate groups to form a distorted octahedron. There is no water molecule and no H-bond network in the complex. FT-IR spectra was also used to characterize the complex. A preliminary infrared assignment was performed.

Introduction

Sulfonate compounds have important functions in many fields such as medicine, chemical separation and catalysis. Some sulfonate compounds can be used as medicine to treat many kinds of diseases, e.g. phentolamine mesylate. Ionic exchange resins containing sulfonic acid group have been extensively used for separation of mixtures such as rare earth elements. Sulfonic acid salts are also used as surfactants in light industry. It was discovered that complexes with good layered structure have great potential applications in catalysis and chemical separation 1, 2. Arylsulfonatenates always have some layered structure, in the presence of a catalyst containing cesium 4-methylbenezenesulfonate, succinic acid or maleic acid can be hydrogenated to γ-butyrolactone [3]. Because sulfonates are hydrophilic, the majority of arylsulfonates synthesized from aqueous solutions usually contain water molecules and have complicated hydrogen bond networks 4, 5, 6, 7. In this paper, we have synthesized the title complex from aqueous solution and found it contains no water and no hydrogen bonding. Therefore, it is specially suitable as a standard sample to study the FT-IR spectra of other sulfonates.

Section snippets

Synthesis

An aqueous solution of CsOH was added to the aqueous solution of 4-methyl benzenesulfonic acid until a pH≈6.0 was reached. After filtration, the filtrate evaporated at room temperature. Colorless crystals were obtained after several days.

Instruments

All diffraction data were collected on a Ragaku AFC6S diffractometer, with graphite-monochromated MoKα radiation (λ=0.71073A) at room temperature. Corrections to the absorption data were made using the semi-empirical method. The structure was solved with the

Results and discussion

The structure of the title complex is given in Fig. 1. The coordination structure of cesium atom is shown in Fig. 2(a). Selected bond lengths and bond angles are listed in Table 1. In the complex, the cesium atom is surrounded by six oxygen atoms from five sulfonate groups. Four sulfonate groups coordinate to the cesium atom in unidentate fashion, while the other in bidentate fashion. From Fig. 2(a) and Table 1, it may be seen that the coordination geometry around the cesium atom is a distorted

Acknowledgements

This study was supported by National Natural Sciences Foundation of China (no. 29671002).

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