A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate Compounds (SpringerBriefs in Molecular Science) - Softcover

Brandán, Silvia A. A.

Softcover

ISBN 10: 9400757530 ISBN 13: 9789400757530

Verlag: Springer, 2012

Inhaltsangabe

Book by Brandn Silvia A

Über diesen Titel

Reseña del editor:

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).

Biografía del autor:

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

Über diese Auflage

• Verlag: Springer
• Erscheinungsdatum: 2012
• ISBN 10: 9400757530
• ISBN 13: 9789400757530
• Einband: Tapa blanda
• Anzahl der Seiten: 96