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

  • Silvia A. Brandán

Part of the SpringerBriefs in Molecular Science book series (BRIEFSMOLECULAR)

About this book

Introduction

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).

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)

Authors and affiliations

  • Silvia A. Brandán
    • 1
  1. 1.Instituto de Química Inorgánica, Facultad de Bioquímica, Química yUniversidad Nacional de TucumánTucumánArgentina

Bibliographic information

  • DOI https://doi.org/10.1007/978-94-007-5754-7
  • Copyright Information The Author(s) 2013
  • Publisher Name Springer, Dordrecht
  • eBook Packages Chemistry and Materials Science
  • Print ISBN 978-94-007-5753-0
  • Online ISBN 978-94-007-5754-7
  • Series Print ISSN 2191-5407
  • Series Online ISSN 2191-5415
  • Buy this book on publisher's site