Home > Publications database > Mass spectrometric and quantum chemical studies of the thermodynamics and bonding of neutral and ionized LnCl, LnCl2, and LnCl3 species (Ln=Ce, Lu) > print

001     57483
005     20240709094415.0
024 7 _ |2 DOI
|a 10.1021/ic051205h
024 7 _ |2 WOS
|a WOS:000237690700033
037 _ _ |a PreJuSER-57483
041 _ _ |a eng
082 _ _ |a 540
084 _ _ |2 WoS
|a Chemistry, Inorganic & Nuclear
100 1 _ |0 P:(DE-HGF)0
|a Saloni, J.
|b 0
245 _ _ |a Mass spectrometric and quantum chemical studies of the thermodynamics and bonding of neutral and ionized LnCl, LnCl2, and LnCl3 species (Ln=Ce, Lu)
260 _ _ |a Washington, DC
|b American Chemical Society
|c 2006
300 _ _ |a 4508 - 4517
336 7 _ |0 PUB:(DE-HGF)16
|2 PUB:(DE-HGF)
|a Journal Article
336 7 _ |2 DataCite
|a Output Types/Journal article
336 7 _ |0 0
|2 EndNote
|a Journal Article
336 7 _ |2 BibTeX
|a ARTICLE
336 7 _ |2 ORCID
|a JOURNAL_ARTICLE
336 7 _ |2 DRIVER
|a article
440 _ 0 |0 14061
|a Inorganic Chemistry
|v 45
|x 0020-1669
|y 11
500 _ _ |a Record converted from VDB: 12.11.2012
520 _ _ |a The mass spectral patterns of CeCl3(g) and LuCl3(g) and appearance energies for the identified ions were measured using a Nier-type mass spectrometer coupled with a Knudsen cell. The molecular ion CeCl3+ was found to be considerably less stable in comparison to LuCl3+. Partial pressures and sublimation enthalpies of LnCl(3)(s) to monomeric LnCl(3)(g) and dimeric Ln(2)Cl(6)(g) species were obtained in the ranges of 882-1028 (Ln = Ce) and 850-1004 K (Ln = Lu). The contribution of dimeric Ce2Cl6(g) species to equilibrium vapors of CeCl3(s) is considerably smaller than the Lu2Cl6(g) contribution in LuCl3(s) vapors. The measurements were supplemented by quantum chemical ab initio studies of structures, energetics, and vibrational frequencies of neutral and singly ionized LnCl, LnCl(2), and LnCl(3) species (Ln = Ce, Lu). The theoretical appearance energies of different ions, calculated from the energies of the gaseous species, are in good agreement with experimental data. The fragmentation energies of LnCl, LnCl(2), and LnCl(3) were also computed and compared with the mass spectral patterns of respective vapor species. The Mulliken and natural bond orbital electron population methods were applied for the systematic analysis of the bonding scheme in molecules and cations.
536 _ _ |0 G:(DE-Juel1)FUEK402
|2 G:(DE-HGF)
|a Rationelle Energieumwandlung
|c P12
|x 0
588 _ _ |a Dataset connected to Web of Science
650 _ 7 |2 WoSType
|a J
700 1 _ |0 P:(DE-HGF)0
|a Roszak, S.
|b 1
700 1 _ |0 P:(DE-Juel1)VDB2710
|a Hilpert, K.
|b 2
|u FZJ
700 1 _ |0 P:(DE-HGF)0
|a Popovic, A.
|b 3
700 1 _ |0 P:(DE-HGF)0
|a Miller, M.
|b 4
700 1 _ |0 P:(DE-HGF)0
|a Leszczynski, J.
|b 5
773 _ _ |0 PERI:(DE-600)1484438-2
|a 10.1021/ic051205h
|g Vol. 45, p. 4508 - 4517
|p 4508 - 4517
|q 45<4508 - 4517
|t Inorganic chemistry
|v 45
|x 0020-1669
|y 2006
856 7 _ |u http://dx.doi.org/10.1021/ic051205h
909 C O |o oai:juser.fz-juelich.de:57483
|p VDB
913 1 _ |0 G:(DE-Juel1)FUEK402
|b Energie
|k P12
|l Rationelle Energieumwandlung
|v Rationelle Energieumwandlung
|x 0
914 1 _ |a Nachtrag
|y 2006
915 _ _ |0 StatID:(DE-HGF)0010
|a JCR/ISI refereed
920 1 _ |0 I:(DE-Juel1)VDB2
|d 31.12.2006
|g IWV
|k IWV-2
|l Werkstoffstruktur und Eigenschaften
|x 1
970 _ _ |a VDB:(DE-Juel1)90442
980 _ _ |a VDB
980 _ _ |a ConvertedRecord
980 _ _ |a journal
980 _ _ |a I:(DE-Juel1)IEK-2-20101013
980 _ _ |a UNRESTRICTED
981 _ _ |a I:(DE-Juel1)IMD-1-20101013
981 _ _ |a I:(DE-Juel1)IEK-2-20101013

LibraryCollectionCLSMajorCLSMinorLanguageAuthor
Marc 21