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010   $a1-283-90908-1
010   $a94-007-5754-9
024 7 $a10.1007/978-94-007-5754-7
035   $a(CKB)2670000000280512
035   $a(EBL)1083637
035   $a(OCoLC)820329470
035   $a(SSID)ssj0000800053
035   $a(PQKBManifestationID)11514197
035   $a(PQKBTitleCode)TC0000800053
035   $a(PQKBWorkID)10781929
035   $a(PQKB)10166875
035   $a(DE-He213)978-94-007-5754-7
035   $a(MiAaPQ)EBC1083637
035   $a(PPN)168341689
035   $a(EXLCZ)992670000000280512
100   $a20121204d2013      uy         0
101 0 $aeng
135   $aur|n|---|||||
181   $ctxt
182   $cc
183   $acr
200 12$aA structural and vibrational investigation into chromylazide, acetate, perchlorate, and thiocyanate compounds /$fSilvia A. Brandan
205   $a1st ed. 2013.
210   $aNew York $cSpringer Verlag$dc2013
215   $a1 online resource (90 p.)
225  0$aSpringerBriefs in molecular science
300   $aDescription based upon print version of record.
311   $a94-007-5753-0 
320   $aIncludes bibliographical references.
327   $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.
330   $aA Structural and Vibrational Investigation into Chromyl Azide, Acetate, Perchlorate and Thiocyanate Compounds reviews the structural and vibrational properties of chromyl azide, acetate, perchlorate, and thiocyanate from a theoretical point of view by using Density Functional Theory (DFT) methods. These compounds are extensively used in organic syntheses and the study of their structure and spectroscopy has become fundamental. This book evaluates the best theoretical level and basis set to reproduce the experimental data existing for those compounds. To this end, the optimized geometries and wavenumbers for the normal modes of vibration are calculated and the obtained results are compared and analyzed. Also, the nature of the different types of bonds and their corresponding topological properties of electronic charge density are systematically and quantitatively investigated by using the NBO analysis and the atoms in molecules theory (AIM).
410  0$aSpringerBriefs in Molecular Science,$x2191-5407
606   $aAzides
606   $aAcetates
615  0$aAzides.
615  0$aAcetates.
676   $a541.2
700   $aBrandan$b Silvia A$00
801  0$bMiAaPQ
801  1$bMiAaPQ
801  2$bMiAaPQ
906   $aBOOK
912   $a9910437819103321
996   $aA Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate Compounds$92510938
997   $aUNINA