Overview
- Includes supplementary material: sn.pub/extras
Part of the book series: SpringerBriefs in Molecular Science (BRIEFSMOLECULAR)
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Table of contents (3 chapters)
Keywords
About this book
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.
Authors and Affiliations
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
Bibliographic Information
Book Title: A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds
Authors: Silvia A. Brandán
Series Title: SpringerBriefs in Molecular Science
DOI: https://doi.org/10.1007/978-94-007-5763-9
Publisher: Springer Dordrecht
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: The Author(s) 2013
Softcover ISBN: 978-94-007-5762-2Published: 27 October 2012
eBook ISBN: 978-94-007-5763-9Published: 28 October 2012
Series ISSN: 2191-5407
Series E-ISSN: 2191-5415
Edition Number: 1
Number of Pages: VII, 83
Number of Illustrations: 10 b/w illustrations, 3 illustrations in colour
Topics: Theoretical and Computational Chemistry, Inorganic Chemistry, Atomic/Molecular Structure and Spectra, Organic Chemistry