A Structural and Vibrational Study of the Chromyl by Silvia A. Brandán

By Silvia A. Brandán

A Structural and Vibrational learn of the Chromyl Chlorosulfate, Fluorosulfate and Nitrate Compounds offers very important experiences regarding the structural and vibrational houses at the chromyl compounds according to Ab-initio calculations. The synthesis and the learn of such homes are of chemical value as the stereo-chemistries and reactivities of those compounds are strongly depending on the coordination modes that undertake the several ligands associated with the chromyl workforce.
In this publication, the geometries of all strong buildings in fuel part for chromyl chlorosulfate, fluorosulfate, and nitrate are optimized by utilizing Density useful thought (DFT). Then, the full assignments of all saw bands within the infrared and Raman spectra are played combining DFT calculations with Pulay´s Scaled Quantum Mechanics strength box (SQMFF) technique and considering the kind of coordination followed via the chlorosulfate, fluorosulfate and nitrate ligands as monodentate and bidentate. additionally, the strength constants for every compound on the similar degrees of idea are calculated. for that reason, the bond orders calculated and the topological houses of digital cost density show the features and nature of different bonds in every one structure.

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Extra info for A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds

Sample text

In the chromyl compounds, these modes appear in the 1,050–900 cm-1 region [13, 49, 50]; for this, the intense IR band at 1,026 cm-1 is assigned to Cr=O symmetric mode and the shoulder at 989 cm-1 is assigned to the corresponding antisymmetric mode of the C2(1) structure. In the C2(2) structure, both modes are assigned respectively at 1055 and 1026 cm-1. Despite the fact that the split between both modes is greater in the C2(2) structure (25 cm-1), both modes are assigned at the same wavenumbers because the O4–Cr1–O6 bond angle is slightly lower in the C2(2) structure.

M. L. Gard, Inorg. Chem. 30, 4761 (1991) M. H. Cady, Inorg. Chem. V. L. Gard, Inorg. Chem. D. L. Gard, Inorg. Chem. 14(9), 2273 (1975) S. J. Dines, J. Phys. Chem. A 104, 11403 (2000) G. Rauhut, P. Pulay, J. Phys. Chem. 99, 3093 (1995) G. Rauhut, P. Pulay, J. Phys. Chem. 99, 14572 (1995) F. Kalincsák, G. Pongor, Spectrochim. E. A. Curtis, F. Weinhold, Chem. Rev. P. Foster, F. Weinhold, J. Am. Chem. Soc. E. Reed, F. Weinhold, J. Chem. Phys. D. K. D. E. Carpenter, F. W. Bader, Atoms in Molecules, A Quantum Theory (Oxford University Press, Oxford, 1990).

L. Roldán, H. A. J. L. Varetti, A. Ben Altabef, J. Argent. Chem. Soc. L. A. L. Varetti, A. Ben Altabef, Z. Anorg, Allg. Chem. A. L. Roldán, C. Socolsky, A. Ben Altabef, Spectrochim. A. Brandán, C. Socolsky, A. Ben Altabef, Z. Anorg. Allg. Chem. A. Brandán, J. Mol. Struc. C. Addison, N. C. D. Garner, Q. Rev. Chem. C. Addison, N. Logan, Adv. Inorg. Chem. Radiochim. C. Addison, D. Sutton, Prog. Inorg. Chem. A. L. Bernstein, J. Chem. Phys. 62(3), 1059 (1975) J. R. Ohlsen, Prog. Inorg. Chem. 27, 465 (1980) B.

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