LEADER 03297nam 2200601Ia 450 001 9910437819603321 005 20200520144314.0 010 $a1-283-90909-X 010 $a94-007-5763-8 024 7 $a10.1007/978-94-007-5763-9 035 $a(CKB)2670000000280513 035 $a(EBL)1083640 035 $a(OCoLC)818414011 035 $a(SSID)ssj0000800054 035 $a(PQKBManifestationID)11480332 035 $a(PQKBTitleCode)TC0000800054 035 $a(PQKBWorkID)10764994 035 $a(PQKB)11531813 035 $a(DE-He213)978-94-007-5763-9 035 $a(MiAaPQ)EBC1083640 035 $z(PPN)230540457 035 $a(PPN)168341719 035 $a(EXLCZ)992670000000280513 100 $a20121116d2013 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 12$aA structural and vibrational study of the chromyl chlorosulfate, fluorosulfate, and nitrate compounds /$fSilvia A. Brandan 205 $a1st ed. 2013. 210 $aDordrecht ;$aNew York $cSpringer$dc2013 215 $a1 online resource (89 p.) 225 0$aSpringerBriefs in molecular science 300 $aDescription based upon print version of record. 311 $a94-007-5762-X 320 $aIncludes bibliographical references. 327 $aStructural and Vibrational Analysis of Chromyl Chlorosulfate -- Structural and Vibrational Study of Chromyl Fluorosulfate -- Structural and Vibrational Study of Chromyl Nitrate. 330 $aA Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate and Nitrate Compounds presents important studies related to the structural and vibrational properties on the chromyl compounds based on Ab-initio calculations. The synthesis and the study of such properties are of chemical importance because the stereo-chemistries and reactivities of these compounds are strongly dependent on the coordination modes that adopt the different ligands linked to the chromyl group. In this book, the geometries of all stable structures in gas phase for chromyl chlorosulfate, fluorosulfate, and nitrate are optimized by using Density functional Theory (DFT). Then, the complete assignments of all observed bands in the infrared and Raman spectra are performed combining DFT calculations with Pulay´s Scaled Quantum Mechanics Force Field (SQMFF) methodology and taking into account the type of coordination adopted by the chlorosulfate, fluorosulfate and nitrate ligands as monodentate and bidentate. Moreover, the force constants for each compound at the same levels of theory are calculated. As a result, the bond orders calculated and the topological properties of electronic charge density reveal the characteristics and nature of the different bonds in each structure. 410 0$aSpringerBriefs in Molecular Science,$x2191-5407 606 $aChemical structure 606 $aVibration 615 0$aChemical structure. 615 0$aVibration. 676 $a530.12 700 $aBrandan$b Silvia A$00 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910437819603321 996 $aStructural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds$93060578 997 $aUNINA