By Silvia A. Brandán
A Structural and Vibrational research into Chromyl Azide, Acetate, Perchlorate and Thiocyanate Compounds stories the structural and vibrational houses of chromyl azide, acetate, perchlorate, and thiocyanate from a theoretical perspective by utilizing Density practical concept (DFT) equipment. those compounds are greatly utilized in natural syntheses and the learn in their constitution and spectroscopy has turn into primary.
This e-book evaluates the easiest theoretical point and foundation set to breed the experimental facts latest for these compounds. To this finish, the optimized geometries and wavenumbers for the traditional modes of vibration are calculated and the bought effects are in comparison and analyzed. additionally, the character of the different sorts of bonds and their corresponding topological houses of digital cost density are systematically and quantitatively investigated through the use of the NBO research and the atoms in molecules idea (AIM).
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Additional info for A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate Compounds
The intensities of these bands using 6-31G* and 6-311++G** basis sets are not predicted correctly because the more intense band is related to the antisymmetric mode as it was observed in chromyl nitrate . Previously, the two modes were assigned to the band observed in the infrared spectrum of the solid compound at 948 cm-1 . In this case both modes are assigned to the IR bands observed in the spectrum of the sample in solution at 977 and 945 cm-1. The theoretical antisymmetric and symmetric Cr–O stretching modes in CrO2 (ClO4)2 are observed, respectively, at 380 and 355 cm-1  and in CrO2(NO3)2 they were assigned these modes at 460 and 446 cm-1, respectively [9, 10].
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A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate Compounds by Silvia A. Brandán