Abstract
Abstract In this chapter a structural and vibrational study for chromyl perchlorate was performed by using the available experimental infrared spectrum and theoretical calculations based on the density functional theory (DFT). The structural properties for the compound, such as the bonds order, charge-transfers, and topological properties were studied by means of the Natural Bond Orbital (NBO) and the Atoms in Molecules theory (AIM) investigation. Two stable structures of the compound were theoretically determined in the gas phase and probably these conformations are present in the solid phase. The harmonic vibrational wavenumbers for the optimized geometries were calculated at different theory levels. For a complete assignment of the compound infrared spectrum, the DFT calculations were combined with Pulay’s scaled quantum mechanical force field (SQMFF) methodology in order to fit the theoretical wavenumbers, values to the experimental ones. The results were then used to predict the Raman spectra, for which there are no experimental data. An agreement between theoretical and available experimental results was found and a complete assignment of all the observed bands in the vibrational spectra was performed. The theoretical vibrational calculations allowed us to obtain a set of scaled force constants fitting the observed wavenumbers.
Adapted from Journal of Molecular Structure: THEOCHEM, 908/1-3, S. Brandan, Theoretical Study of the Structure and Vibrational Spectra of Chromyl Perchlorate, CrO2(CIO4)2,19-25, Copyright 2009, with permission from Elsevier
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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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Brandán, S.A. (2013). Theoretical Study on the Structural and Vibrational Properties of Chromyl Perchlorate. 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_3
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