The Resource A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds, by Silvia A. Brandán, (electronic resource)

A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds, by Silvia A. Brandán, (electronic resource)

Label
A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds
Title
A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds
Statement of responsibility
by Silvia A. Brandán
Creator
Author
Author
Subject
Language
  • eng
  • eng
Summary
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
Member of
http://library.link/vocab/creatorName
Brandán, Silvia A
Dewey number
530.12
http://bibfra.me/vocab/relation/httpidlocgovvocabularyrelatorsaut
lZVk99Rlvrk
Language note
English
LC call number
QD450-801
Literary form
non fiction
Nature of contents
dictionaries
Series statement
  • SpringerBriefs in molecular science
  • SpringerBriefs in Molecular Science,
http://library.link/vocab/subjectName
  • Chemistry
  • Chemistry, inorganic
  • Chemistry, Organic
  • Theoretical and Computational Chemistry
  • Inorganic Chemistry
  • Atomic/Molecular Structure and Spectra
  • Organic Chemistry
Label
A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds, by Silvia A. Brandán, (electronic resource)
Instantiates
Publication
Note
Description based upon print version of record
Bibliography note
Includes bibliographical references
Carrier category
online resource
Carrier category code
cr
Content category
text
Content type code
txt
Contents
Structural and Vibrational Analysis of Chromyl Chlorosulfate -- Structural and Vibrational Study of Chromyl Fluorosulfate -- Structural and Vibrational Study of Chromyl Nitrate
Dimensions
unknown
Edition
1st ed. 2013.
Extent
1 online resource (89 p.)
Form of item
online
Isbn
9781283909099
Media category
computer
Media type code
c
Other control number
10.1007/978-94-007-5763-9
Specific material designation
remote
System control number
  • (CKB)2670000000280513
  • (EBL)1083640
  • (OCoLC)818414011
  • (SSID)ssj0000800054
  • (PQKBManifestationID)11480332
  • (PQKBTitleCode)TC0000800054
  • (PQKBWorkID)10764994
  • (PQKB)11531813
  • (DE-He213)978-94-007-5763-9
  • (MiAaPQ)EBC1083640
  • (EXLCZ)992670000000280513
Label
A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds, by Silvia A. Brandán, (electronic resource)
Publication
Note
Description based upon print version of record
Bibliography note
Includes bibliographical references
Carrier category
online resource
Carrier category code
cr
Content category
text
Content type code
txt
Contents
Structural and Vibrational Analysis of Chromyl Chlorosulfate -- Structural and Vibrational Study of Chromyl Fluorosulfate -- Structural and Vibrational Study of Chromyl Nitrate
Dimensions
unknown
Edition
1st ed. 2013.
Extent
1 online resource (89 p.)
Form of item
online
Isbn
9781283909099
Media category
computer
Media type code
c
Other control number
10.1007/978-94-007-5763-9
Specific material designation
remote
System control number
  • (CKB)2670000000280513
  • (EBL)1083640
  • (OCoLC)818414011
  • (SSID)ssj0000800054
  • (PQKBManifestationID)11480332
  • (PQKBTitleCode)TC0000800054
  • (PQKBWorkID)10764994
  • (PQKB)11531813
  • (DE-He213)978-94-007-5763-9
  • (MiAaPQ)EBC1083640
  • (EXLCZ)992670000000280513

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