Chemical shifts of auger electron lines and electron binding energies in free molecules. Sulfur compounds

Asplund, Lars; Kelfve, P.; Siegbahn, Hans; Goscinski, Osvaldo; Fellner-Feldegg, Hugo; Hamrin, K.; Blomster, B; Siegbahn, Kai

doi:10.1016/0009-2614(76)85095-6

Cited by 43 publications

(7 citation statements)

References 15 publications

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“…The results of our measurements are summarized in Table 1, where we have included several values from the literature 12, [21][22][23] for use in the discussion that follows. Our measurement for the sulfur 2p ionization energy in SF 6 agrees with that reported by Asplund et al 21 Electronegativities from Core-Ionization Energies. From the correlation between core-ionization energies and elec-tronegativities of the halogens shown in Figure 1A, we can obtain the electronegativity for CF 3 using the measurement for the ionization energy of the methyl group in CH 3 CF 3 .…”

Section: Resultsmentioning

confidence: 99%

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Electronegativities from Core-Ionization Energies: Electronegativities of SF₅and CF₃

et al. 2003

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Core-ionization energies have been measured for SF(6) (S 2p), SF(5)SF(5) (S 2p), SF(5)Br (S 2p and Br 3d), and SF(5)CF(3) (S 2p and C 1s). These results, together with others that establish correlations between core-ionization energies and Pauling electronegativities, make it possible to assign group electronegativities to SF(5) and CF(3). This method gives electronegativities for these groups comparable to that of bromine, whereas analysis of the effect of these groups on acidity indicates electronegativities comparable to that of fluorine. Other methods of estimating electronegativity fall between these extremes. These disparities can be understood in part as reflecting the effects of polarizibility of the substituent, which tends to lower both the core-ionization energy and the deprotonation energy, making the electronegativity appear to be less in one case and more in the other. In addition, and possibly more important, the core-ionization energies presented here reflect the effect of the group on an adjacent atom, whereas the acidity reflects the effect on a remote atom. It appears that fluorine has a large effect on an adjacent atom but a relatively small effect on a remote atom. By contrast SF(5) and CF(3) have a relatively small effect on an adjacent atom, but this effect falls off only slowly with distance from the substituent. Thus, the effective electronegativities of CF(3) and SF(5) relative to those of the halogens depend on the site at which the molecule is probed as well as on the process that is under consideration.

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Section: Resultsmentioning

confidence: 99%

“…The results of our measurements are summarized in Table , where we have included several values from the literature ,− for use in the discussion that follows. Our measurement for the sulfur 2p ionization energy in SF 6 agrees with that reported by Asplund et al…”

Section: Resultsmentioning

confidence: 99%

Electronegativities from Core-Ionization Energies: Electronegativities of SF₅and CF₃

et al. 2003

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“…By analogy with the comparison between experimenial and calculated binding energy shifts, it seems likely that the calculated KLIL1 shifts, at least for the fluorosilanes, are approximately double the actual shifts. With the increasing interest in gas phase core Auger shifts 29 experimental data may soon be available to check the accuracy of these calculations.…”

Section: M1l1 Auger E N E R G I E S a N D Shiftsmentioning

confidence: 99%

Ab initio calculations concerning core Auger shifts in some silicon compounds

Adams¹

1977

J. Chem. Soc., Faraday Trans. 2

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“…In general, the more "positive" state of the atom in the molecule leads to the larger BE. Shifts in AE have been studied only recently [8,9]. In some cases they parallel the ESCA shifts, while in others they do not.…”

Section: Introductionmentioning

confidence: 98%

One-electron binding and auger energies of sulfur in atomic and molecular states

Theodorakopoulos

Nicolaides

Beck

2009

Int. J. Quantum Chem.

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We present reasonably accurate one-electron binding and Auger energies in S (most accurate), H S , H2S0, H2S02, H4S02, and S02. These are computed at the ASCF level or ASCF plus relativistic, correlation, and radiative effects. For the S atom, only those correlation effects which contribute the most to the difference of total energies are considered. These are computed by CI using variationally optimized virtual orbitals. The relativistic corrections for S are included at the Fock-Dirac level. The radiative corrections for the K shell are computed by our previously simple but seemingly accurate approach.

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Chemical shifts of auger electron lines and electron binding energies in free molecules. Sulfur compounds

Cited by 43 publications

References 15 publications

Electronegativities from Core-Ionization Energies: Electronegativities of SF₅and CF₃

Electronegativities from Core-Ionization Energies: Electronegativities of SF₅and CF₃

Ab initio calculations concerning core Auger shifts in some silicon compounds

One-electron binding and auger energies of sulfur in atomic and molecular states

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Chemical shifts of auger electron lines and electron binding energies in free molecules. Sulfur compounds

Cited by 43 publications

References 15 publications

Electronegativities from Core-Ionization Energies: Electronegativities of SF5and CF3

Electronegativities from Core-Ionization Energies: Electronegativities of SF5and CF3

Ab initio calculations concerning core Auger shifts in some silicon compounds

One-electron binding and auger energies of sulfur in atomic and molecular states

Contact Info

Product

Resources

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Electronegativities from Core-Ionization Energies: Electronegativities of SF₅and CF₃

Electronegativities from Core-Ionization Energies: Electronegativities of SF₅and CF₃