Chemometric modeling of core-electron binding energies

dc.creatorKiralj, R
dc.creatorTakahata, Y
dc.date2006
dc.dateOCT
dc.date2014-11-18T05:58:34Z
dc.date2015-11-26T17:47:09Z
dc.date2014-11-18T05:58:34Z
dc.date2015-11-26T17:47:09Z
dc.date.accessioned2018-03-29T00:29:45Z
dc.date.available2018-03-29T00:29:45Z
dc.identifierStructural Chemistry. Springer/plenum Publishers, v. 17, n. 5, n. 525, n. 538, 2006.
dc.identifier1040-0400
dc.identifierWOS:000242440900011
dc.identifier10.1007/s11224-006-9104-3
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/63072
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/63072
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/63072
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1288695
dc.descriptionStructures of 31 small molecules were modeled at HF6- 31* level and 325 atom-type descriptors of different nature, such as electronegativity, polarizability, energy, charge, density, and steric descriptors, were calculated from molecular formula, optimized geometries, and literature data. The descriptors were employed in PLS ( partial least squares) regression modeling of 59 X1s ( 59 X1s = 1 B1s, 27 C1s, 9 N1s, 14 O1s, and 8 F1s) core-electron binding energies (CEBEs) as unique set and also as elemental sets ( C1s, N1s, O1s, and F1s). Parsimonius PLS models were obtained for all data sets (Q(2) > 0.79, R-2 > 0.84, SEV < 1.10 eV). Exploratory analyses of the PLS data sets have shown that CEBEs possess three-dimensional character which is determined by the element type of the ionized atom, electronegativity character of its chemical environment, and intramolecular stereolectronic effects.
dc.description17
dc.description5
dc.description525
dc.description538
dc.languageen
dc.publisherSpringer/plenum Publishers
dc.publisherNew York
dc.publisherEUA
dc.relationStructural Chemistry
dc.relationStruct. Chem.
dc.rightsfechado
dc.rightshttp://www.springer.com/open+access/authors+rights?SGWID=0-176704-12-683201-0
dc.sourceWeb of Science
dc.subjectchemometrics
dc.subjectregression models
dc.subjectESCA
dc.subjectcore-electron binding energy (CEBE)
dc.subjectatom-type descriptors
dc.subjectRay Photoelectron-spectroscopy
dc.subjectRelationship Sar Analysis
dc.subjectDensity-functional Calculation
dc.subjectSubstituent Sigma Constants
dc.subjectCalculated Partial Charge
dc.subjectScc-mo Calculations
dc.subjectCebe Shifts
dc.subjectMolecular Descriptors
dc.subjectChemical-shifts
dc.subjectAtomic Charge
dc.titleChemometric modeling of core-electron binding energies
dc.typeArtículos de revistas


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