000 02965nam a22004815i 4500
001 978-94-007-5754-7
003 DE-He213
005 20140220082939.0
007 cr nn 008mamaa
008 121026s2013 ne | s |||| 0|eng d
020 _a9789400757547
_9978-94-007-5754-7
024 7 _a10.1007/978-94-007-5754-7
_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 Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate Compounds
_h[electronic resource] /
_cby Silvia A. Brandán.
264 1 _aDordrecht :
_bSpringer Netherlands :
_bImprint: Springer,
_c2013.
300 _aVI, 87 p. 9 illus., 1 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 Properties of Chromyl Azide -- Structural and Vibrational Study on Chromyl Acetate in Different Media -- Theoretical Study on the Structural and Vibrational Properties of Chromyl Perchlorate -- Theoretical Structural and Vibrational DFT Calculations of Chromyl Thiocyanate.
520 _aA 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).
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:
_z9789400757530
830 0 _aSpringerBriefs in Molecular Science,
_x2191-5407
856 4 0 _uhttp://dx.doi.org/10.1007/978-94-007-5754-7
912 _aZDB-2-CMS
999 _c99707
_d99707