000 03164nam a22004815i 4500
001 978-94-007-5763-9
003 DE-He213
005 20140220082939.0
007 cr nn 008mamaa
008 121026s2013 ne | s |||| 0|eng d
020 _a9789400757639
_9978-94-007-5763-9
024 7 _a10.1007/978-94-007-5763-9
_2doi
050 4 _aQD450-801
072 7 _aPNRP
_2bicssc
072 7 _aSCI013050
_2bisacsh
082 0 4 _a541.2
_223
100 1 _aBrandán, Silvia A.
_eauthor.
245 1 2 _aA Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds
_h[electronic resource] /
_cby Silvia A. Brandán.
264 1 _aDordrecht :
_bSpringer Netherlands :
_bImprint: Springer,
_c2013.
300 _aVII, 83 p. 13 illus., 3 illus. in color.
_bonline resource.
336 _atext
_btxt
_2rdacontent
337 _acomputer
_bc
_2rdamedia
338 _aonline resource
_bcr
_2rdacarrier
347 _atext file
_bPDF
_2rda
490 1 _aSpringerBriefs in Molecular Science,
_x2191-5407
505 0 _aStructural and Vibrational Analysis of Chromyl Chlorosulfate -- Structural and Vibrational Study of Chromyl Fluorosulfate -- Structural and Vibrational Study of Chromyl Nitrate.
520 _aA 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.
650 0 _aChemistry.
650 0 _aChemistry, inorganic.
650 0 _aChemistry, Organic.
650 1 4 _aChemistry.
650 2 4 _aTheoretical and Computational Chemistry.
650 2 4 _aInorganic Chemistry.
650 2 4 _aAtomic/Molecular Structure and Spectra.
650 2 4 _aOrganic Chemistry.
710 2 _aSpringerLink (Online service)
773 0 _tSpringer eBooks
776 0 8 _iPrinted edition:
_z9789400757622
830 0 _aSpringerBriefs in Molecular Science,
_x2191-5407
856 4 0 _uhttp://dx.doi.org/10.1007/978-94-007-5763-9
912 _aZDB-2-CMS
999 _c99710
_d99710