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Structural and Vibrational Study on Chromyl Acetate in Different Media

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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 acetate in different media were studied using density functional theory (DFT) methods. The initial geometries were fully optimized at different theory levels and the harmonic wavenumbers were evaluated at the same levels. Also, the characteristics and nature of the Cr–O and Cr ← O bonds for the stable structure were studied by means of the natural bond orbital (NBO) study while the topological properties of the electronic charge density were analyzed using the Bader's atoms in the molecules theory (AIM). 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.

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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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  1. Facultad de Bioquímica, Cátedra de Química General. Instituto de Química Inorgánica, 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 Study on Chromyl Acetate in Different Media. 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_2

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