By Silvia A. Brandán
In this publication, the geometries of all good constructions in fuel part for chromyl chlorosulfate, fluorosulfate, and nitrate are optimized by utilizing Density useful concept (DFT). Then, the entire 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) method and taking into consideration the kind of coordination followed via the chlorosulfate, fluorosulfate and nitrate ligands as monodentate and bidentate. furthermore, the strength constants for every compound on the similar degrees of idea are calculated. accordingly, the bond orders calculated and the topological homes of digital cost density exhibit the features and nature of different bonds in every one structure.
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