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Chemistry - Theoretical and Computational Chemistry | A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate Compounds

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

Brandán, Silvia A.

2013, VI, 87 p. 9 illus., 1 illus. in color.

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A Structural and Vibrational Investigation into Chromyl Azide, Acetate, Perchlorate and Thiocyanate Compounds reviews 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).

Content Level » Research

Keywords » Atoms in the Molecules Theory (AIM) - Chromyl Acetate - Chromyl Nitrate - Chromyl Perchlorate - Chromyl Thiocyanate - Cr-O Bonds - DFT - Natural Bond Orbital (NBO) - Pulay's Scaled Quantum Mechanics Force Field (SQMFF)

Related subjects » Atomic, Molecular, Optical & Plasma Physics - Inorganic Chemistry - Organic Chemistry - Theoretical and Computational Chemistry

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