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[The density functional theory (DFT) has been used to study the structural and vibrational properties of chromyl nitrate. 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 fluorosulphate 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 fluorosulphate groups of this compound as monodentate and bidentate ligands. Also, the assignment of all the observed bands in the IR spectrum for chromyl fluorosulphate 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.]
Published: Oct 27, 2012
Keywords: Chromyl chlorosulfate; Vibrational spectra; Molecular structure; Force field; DFT calculations
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