Structural and vibrational study of a new organic hydrogen sulfate

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• 作者：Belhouchet ; M. ; Bahri ; M. ; Savariault ; J.M. ; Mhiri ; T.
• 关键词：Crystal structure ; Organic sulfate ; IR spectrum ; Semi-empirical ; MNDO-PM3
• 刊名：Spectrochimica Acta Part A ; Molecular and Biomolecular Spectroscopy
• 出版年：2005
• 期刊代码：99_13861425
• 类别：ch
• 出版时间：January 14, 2005
• 卷：61
• 期：3
• 页码：387-393
• 文件大小：232 K

摘要

This paper presents a structural and vibrational study of a new compound, namely, monohydrate 1,5-pentanediammonium hydrogen sulfate (NH₃(CH₂)₅NH₃(HSO₄)₂·H₂O). The X-ray crystal structure shows that this compound crystallizes in the monoclinic system, space group P2₁/c, with the lattice parameters a=9.2250(2)Å, b=7.7540(4)Å, c=20.8520(1)Å, β=116.23(3)°, V=1337.97(10)ų, and Z=4. From the structural investigations, it is found that the studied compound is built by infinite anionic ribbons parallel to the “a” axis. These ribbons form tunnels in which organic cations are inserted. Infrared (IR) spectrum of the compound in the 300–4000cm⁻¹ spectral region is reported. A tentative assignment of the observed bands, supported by a molecular orbital semi-empirical calculation, is given.