Structural and vibrational study of chromyl Fluorosulfate

Abstract

Chromyl fluorosulphate was prepared and characterized it 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 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 analysed by means of Natural Bond Order (NBO) and Bader?s Atoms in Molecules theory (AIM), respectively.