Please use this identifier to cite or link to this item: https://lib.hpu.edu.vn/handle/123456789/26353
Full metadata record
DC FieldValueLanguage
dc.contributor.authorBrandán, Silvia A.en_US
dc.date.accessioned2017-08-08T09:13:16Z
dc.date.available2017-08-08T09:13:16Z
dc.date.issued2013en_US
dc.identifier.isbn978-94-007-5753-0en_US
dc.identifier.isbn978-94-007-5754-7en_US
dc.identifier.otherHPU5160385en_US
dc.identifier.urihttps://lib.hpu.edu.vn/handle/123456789/26353-
dc.description.abstractA 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).en_US
dc.format.extent90 p.en_US
dc.format.mimetypeapplication/pdfen_US
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.subjectMolecular Scienceen_US
dc.subjectThe NBO analysisen_US
dc.subjectThe atomsen_US
dc.titleA Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate Compoundsen_US
dc.typeBooken_US
dc.size810Kben_US
dc.departmentTechnologyen_US
Appears in Collections:Technology

Files in This Item:
File Description SizeFormat 
385_A_Structural_and_Vibrational_Investigation.pdf
  Restricted Access
809.5 kBAdobe PDFThumbnail
View/Open Request a copy


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.