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Structural and Vibrational Study of Chromyl Fluorosulfate

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A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds

Part of the book series: SpringerBriefs in Molecular Science ((BRIEFSMOLECULAR))

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Abstract

In this chapter we present a structural and vibrational study related to chromyl fluorosulfate. The compound was prepared and characterized by infrared spectroscopy. The density functional theory (DFT) has been used to study its structure and vibrational properties. The molecular structure of the compound has been theoretically determined in gas phase employing the B3LYP, B3P86, and B3PW91 levels of theory, and the harmonic vibrational frequencies were evaluated at the same levels. The calculated harmonic vibrational frequencies for chromyl fluorosulfate are consistent with the experimental IR spectrum. These calculations gave us a precise knowledge of the normal modes of vibration taking into account the type of coordination adopted by fluorosulfate groups of this compound as monodentate and bidentate ligands. Also, the assignment of all the observed bands in the IR spectrum for chromyl fluorosulfate was performed. The nature of the Cr–O and Cr ← O bonds and the topological properties of the compound were investigated and analyzed by means of natural bond order (NBO) and Bader’s Atoms in Molecules theory (AIM), respectively.

Adapted from Journal of Molecular Structure,981/1–3, A. Ben Altabef, S.A. Brandán, A New Vibrational Study of Chromyl Fluorosulfate, CrO2 (SO3F)2 by DFT calculations, 146–152, copyright 2010, with permission from Elsevier

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Acknowledgments

This work was subsidized with grants from CIUNT (Consejo de Investigaciones, Universidad Nacional de Tucumán), and CONICET (Consejo Nacional de Investigaciones Científicas y Técnicas, R. Argentina). The authors thank Prof. Tom Sundius for his permission to use MOLVIB.

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Authors and Affiliations

  1. INQUINOA-CONICET. Cátedra de Fisicoquímica I. Instituto de Química Física. Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN, Tucumán, República Argentina

    A. Ben Altabef

  2. Cátedra de Química General. Instituto de Química Inorgánica. Facultad de Bioquímica, Química y Farmacia, Universidad, Nacional de Tucumán, Ayacucho 471, T4000CAN, San Miguel de Tucumán Tucumán, República Argentina

    Silvia A. Brandán

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  1. A. Ben Altabef
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  2. Silvia A. Brandán
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Correspondence to Silvia A. Brandán .

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Ben Altabef, A., Brandán, S.A. (2013). Structural and Vibrational Study of Chromyl Fluorosulfate. In: A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds. SpringerBriefs in Molecular Science. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-5763-9_2

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