SpringerBriefs in Molecular Science

A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds

Authors: Brandán, Silvia A.

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  • ISBN 978-94-007-5763-9
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About this book

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 authors

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 (3 chapters)

  • Structural and Vibrational Analysis of Chromyl Chlorosulfate

    Brandán, Silvia A.

    Pages 1-20

  • Structural and Vibrational Study of Chromyl Fluorosulfate

    Ben Altabef, A. (et al.)

    Pages 21-44

  • Structural and Vibrational Study of Chromyl Nitrate

    Ben Altabef, A. (et al.)

    Pages 45-83

Buy this book

eBook $34.99
price for USA (gross)
  • ISBN 978-94-007-5763-9
  • Digitally watermarked, DRM-free
  • Included format: EPUB, PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Softcover $49.95
price for USA
  • ISBN 978-94-007-5762-2
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds
Authors
Series Title
SpringerBriefs in Molecular Science
Copyright
2013
Publisher
Springer Netherlands
Copyright Holder
The Author(s)
eBook ISBN
978-94-007-5763-9
DOI
10.1007/978-94-007-5763-9
Softcover ISBN
978-94-007-5762-2
Series ISSN
2191-5407
Edition Number
1
Number of Pages
VII, 83
Number of Illustrations and Tables
10 b/w illustrations, 3 illustrations in colour
Topics