A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate Compounds by Silvia A. BrandA Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate Compounds by Silvia A. Brand

A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate…

bySilvia A. Brand

Paperback | October 27, 2012

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A Structural and Vibrational Investigation into Chromyl Azide, Acetate, Perchlorate and Thiocyanate Compoundsreviews the structural and vibrational properties of chromyl azide, acetate, perchlorate, and thiocyanate from a theoretical point of view by using Density Functional Theory (DFT) methods. These compounds are extensively used in organic syntheses and the study of their structure and spectroscopy has become fundamental.
This book evaluates the best theoretical level and basis set to reproduce the experimental data existing for those compounds. To this end, the optimized geometries and wavenumbers for the normal modes of vibration are calculated and the obtained results are compared and analyzed. Also, the nature of the different types of bonds and their corresponding topological properties of electronic charge density are systematically and quantitatively investigated by using the NBO analysis and the atoms in molecules theory (AIM).
Silvia Antonia Brandán. Cátedra de Química General. Instituto de Química Inorgánica. Facultad de Bioquímica, Química y Farmacia. Universidad Nacional de Tucumán. Ayacucho 471. T4000CAN. San Miguel de Tucumán. Tucumán. República Argentina
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Title:A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate…Format:PaperbackDimensions:87 pages, 23.5 × 15.5 × 1.73 inPublished:October 27, 2012Publisher:Springer-Verlag/Sci-Tech/TradeLanguage:English

The following ISBNs are associated with this title:

ISBN - 10:9400757530

ISBN - 13:9789400757530

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Table of Contents

Structural and Vibrational Properties of Chromyl Azide.- Structural and Vibrational Study on Chromyl Acetate in Different Media.- Theoretical Study on the Structural and Vibrational Properties of Chromyl Perchlorate.- Theoretical Structural and Vibrational DFT Calculations of Chromyl Thiocyanate.