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Structural and Vibrational Properties of Chromyl Azide

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Book cover A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate Compounds

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

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Abstract

In this chapter, the structural and vibrational properties of chromyl azide were studied from a theoretical point of view using density functional theory (DFT) methods. The initial geometry was fully optimized at different theory levels and the harmonic wavenumbers were evaluated at the same levels. These results show that for the compound, a stable molecule was theoretically determined in the gas phase. Also, the characteristics and nature of the Cr–O and Cr ← O bonds for the stable structure were studied through the Wiberg’s indexes calculated by means of the natural bond orbital (NBO) study. On the other hand, the corresponding topological properties of the electronic charge density were analyzed using Bader’s atoms in the Molecules theory (AIM). The results were used to predict the infrared and Raman spectra and the molecular geometry of the compound, for which there are no experimental data. Besides, a complete assignment of all observed bands in the infrared spectrum for the compound was performed combining DFT calculations with Pulay′s scaled quantum mechanics force field (SQMFF) methodology. Therefore, these calculations gave us a precise knowledge of the normal modes of vibration taking into account the type of coordination adopted by azide ligands of this compound as monodentate. In this chapter, the scaled force constants and the scaling factors are also reported together with a comparison of the obtained values for similar compounds.

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Acknowledgments

This work was subsidized with grants from CIUNT (Consejo de Investigaciones, Universidad Nacional de Tucumán). The author thanks Prof. Tom Sundius for his permission to use MOLVIB.

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Authors and Affiliations

  1. 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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Correspondence to Silvia A. Brandán .

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Brandán, S.A. (2013). Structural and Vibrational Properties of Chromyl Azide. In: A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate Compounds. SpringerBriefs in Molecular Science. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-5754-7_1

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