A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds
A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate and Nitrate Compounds presents important studies related to the structural and vibrational properties on the chromyl compounds based on Ab-initio calculations. The synthesis and the study of such properties are of chemical importance because the stereo-chemistries and reactivities of these compounds are strongly dependent on the coordination modes that adopt the different ligands linked to the chromyl group.
In this book, the geometries of all stable structures in gas phase for chromyl chlorosulfate, fluorosulfate, and nitrate are optimized by using Density functional Theory (DFT). Then, the complete assignments of all observed bands in the infrared and Raman spectra are performed combining DFT calculations with Pulay ́s Scaled Quantum Mechanics Force Field (SQMFF) methodology and taking into account the type of coordination adopted by the chlorosulfate, fluorosulfate and nitrate ligands as monodentate and bidentate. Moreover, the force constants for each compound at the same levels of theory are calculated. As a result, the bond orders calculated and the topological properties of electronic charge density reveal the characteristics and nature of the different bonds in each structure.
What people are saying - Write a review
We haven't found any reviews in the usual places.
2 Structural and Vibrational Study of Chromyl Fluorosulfate
3 Structural and Vibrational Study of Chromyl Nitrate
Other editions - View all
6-311+G basis set Altabef antisymmetric and symmetric B3LYP method B3LYP/Lanl2DZ bidentate coordination bidentate ligand bond angle bond critical points bond lengths bond order C2 symmetry Chem chlorosulfate group chromyl chlorosulfate chromyl fluorosulfate Chromyl Group chromyl nitrate cm-1 is assigned coordination modes Copyright 2008 Cr–O bond Cr=O stretchings CrO2 bending dCrO2 density functional theory dSO2 dUnits E.L. Varetti fluorosulfate groups force constants force field geometry in-phase and out-of-phase infrared Inorg intense band Lanl2DZ mdyn Å-1 mechanics force field modes are assigned modes are calculated modes are observed molecular structure monodentate and bidentate monodentate coordination nitrate groups NO2 in-phase normal modes out-of-phase and in-phase perchlorate permission from Elsevier potential energy distribution q SO2 ip quantum mechanics force Raman spectrum RMSD rocking mode S–Cl S.A. Brandán scaled quantum mechanics sSO2 structures of chromyl symmetric stretching modes theoretical Tucumán twisting modes vibrational modes Vibrational Study wag CrO2 wag SO2 ip wavenumbers