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Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
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A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds (Paperback, 2013 ed.)
Loot Price: R1,733
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A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds (Paperback, 2013 ed.)
Series: SpringerBriefs in Molecular Science
Expected to ship within 10 - 15 working days
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"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 Pulays 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."
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