Semiempirical calculation of the ESCA chemical shifts of the group IVA elements in a chemical environment

Kovaček, Damir; Maksić, Zvonimir B.; Petanjek, Ines; Bašic, Ivan

doi:10.1016/0166-1280(94)80161-4

Cited by 6 publications

(1 citation statement)

References 42 publications

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“…In fact, it has been shown recently [47][48][49] that CEBEs calculated at DFT level are correlated with Hammett σ constants. Besides, modern ab initio calculations of CEBEs or ESCA chemical shifts [47][48][49][50][51] are far more accurate (reaching deviations 0.2 eV) than semi-empirical methods [51][52][53] that were popular a decade or two ago [54][55][56][57][58][59].…”

Section: Comparison Of Pls and Dft Resultsmentioning

confidence: 99%

Chemometric modeling of core-electron binding energies

Kiralj

Takahata

2006

Struct Chem

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Structures of 31 small molecules were modeled at HF 6-31 * 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.

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