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A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds (Springerbriefs in Molecular Science)

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A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds (Springerbriefs in Molecular Science) Cover

 

Synopses & Reviews

Publisher Comments:

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 Pulay´s 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.

About the Author

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

Table of Contents

Structural and Vibrational Analysis of Chromyl Chlorosulfate.- Structural and Vibrational Study of Chromyl Fluorosulfate.- Structural and Vibrational Study of Chromyl Nitrate.

Product Details

ISBN:
9789400757622
Author:
Brand N., Silvia A.
Publisher:
Springer
Author:
Brandán, Silvia A.
Subject:
Chemistry - Physical & Theoretical
Subject:
Atoms in the Molecules Theory (AIM)
Subject:
Cr-O Bonds
Subject:
DFT
Subject:
Natural Bond Orbital (NBO)
Subject:
Pulay s Scaled Quantum Mechanics Force Field (SQMFF)
Subject:
ab initio calculations
Subject:
Theoretical and Computational Chemistry
Subject:
inorganic chemistry
Subject:
Atomic/Molecular Structure and Spectra
Subject:
Organic chemistry
Subject:
Chemistry - Inorganic
Copyright:
Edition Description:
2013
Series:
SpringerBriefs in Molecular Science
Publication Date:
20121228
Binding:
TRADE PAPER
Language:
English
Pages:
90
Dimensions:
235 x 155 mm

Related Subjects


Science and Mathematics » Agriculture » General
Science and Mathematics » Chemistry » Inorganic
Science and Mathematics » Chemistry » Organic
Science and Mathematics » Chemistry » Physical Chemistry

A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds (Springerbriefs in Molecular Science) New Trade Paper
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