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Evolution of Electronegativity of Chlorinated Sulfur‐Containing and Organic Compounds from Neutral to Core‐Excited/Ionized States
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| Zeitschriftentitel: | ChemistrySelect |
|---|---|
| Personen und Körperschaften: | |
| In: | ChemistrySelect, 4, 2019, 48, S. 14191-14207 |
| Format: | E-Article |
| Sprache: | Englisch |
| veröffentlicht: |
Wiley
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| Schlagwörter: |
| author_facet |
Carniato, Stéphane Carniato, Stéphane |
|---|---|
| author |
Carniato, Stéphane |
| spellingShingle |
Carniato, Stéphane ChemistrySelect Evolution of Electronegativity of Chlorinated Sulfur‐Containing and Organic Compounds from Neutral to Core‐Excited/Ionized States General Chemistry |
| author_sort |
carniato, stéphane |
| spelling |
Carniato, Stéphane 2365-6549 2365-6549 Wiley General Chemistry http://dx.doi.org/10.1002/slct.201903128 <jats:title>Abstract</jats:title><jats:p>Absolute electronegativity of chlorinated ‐[CnH2nSCl (n=1,2,4)] sulfur‐containing groups and organic systems in their isolated forms has been theoretically evaluated with the help of ionization potential/electronic affinities calculations. The variation of the electronegativity of these groups when bond formation with an atomic chlorine was estimated between 1–4 in the Pauling scale within the frozen orbitals approximation (Koopman's theorem) applied to the Cl2s core‐level. The fluctuation of the electronegativity when removing explicitly one Cl 2 s inner‐shell electron has been also investigated for the series. Taking into account relaxation and correlation effects we show that core ionization produces a large increase of the group electronegativity by two units (3‐6 in the Pauling scale). The change of the electronegativity after Cl1s<jats:inline-graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="graphic/slct201903128-math-0001.png" xlink:title="urn:x-wiley:23656549:media:slct201903128:slct201903128-math-0001" /> LUMO core excitation and subsequent KL radiative decay in resonant inelastic x‐ray scattering process has been also followed through the analysis of the weight of the Cl 2p(z)<jats:sup>−1</jats:sup>LUMO<jats:sup>1</jats:sup> component aligned along the R−Cl chemical bond and contributing to the Cl 2p<jats:sub>3/2</jats:sub> spin‐orbit state. Electronegativities are found in the same range (1‐3) as for the initial ground state due to screening of the core‐vacancy by the promoted single electron onto the lowest unoccupied molecular orbital (LUMO). Subtle fluctuations of the chemical group electronegativity and relaxation/correlation processes with the sulfur position in the chains are discussed.</jats:p> Evolution of Electronegativity of Chlorinated Sulfur‐Containing and Organic Compounds from Neutral to Core‐Excited/Ionized States ChemistrySelect |
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10.1002/slct.201903128 |
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| title |
Evolution of Electronegativity of Chlorinated Sulfur‐Containing and Organic Compounds from Neutral to Core‐Excited/Ionized States |
| title_unstemmed |
Evolution of Electronegativity of Chlorinated Sulfur‐Containing and Organic Compounds from Neutral to Core‐Excited/Ionized States |
| title_full |
Evolution of Electronegativity of Chlorinated Sulfur‐Containing and Organic Compounds from Neutral to Core‐Excited/Ionized States |
| title_fullStr |
Evolution of Electronegativity of Chlorinated Sulfur‐Containing and Organic Compounds from Neutral to Core‐Excited/Ionized States |
| title_full_unstemmed |
Evolution of Electronegativity of Chlorinated Sulfur‐Containing and Organic Compounds from Neutral to Core‐Excited/Ionized States |
| title_short |
Evolution of Electronegativity of Chlorinated Sulfur‐Containing and Organic Compounds from Neutral to Core‐Excited/Ionized States |
| title_sort |
evolution of electronegativity of chlorinated sulfur‐containing and organic compounds from neutral to core‐excited/ionized states |
| topic |
General Chemistry |
| url |
http://dx.doi.org/10.1002/slct.201903128 |
| publishDate |
2019 |
| physical |
14191-14207 |
| description |
<jats:title>Abstract</jats:title><jats:p>Absolute electronegativity of chlorinated ‐[CnH2nSCl (n=1,2,4)] sulfur‐containing groups and organic systems in their isolated forms has been theoretically evaluated with the help of ionization potential/electronic affinities calculations. The variation of the electronegativity of these groups when bond formation with an atomic chlorine was estimated between 1–4 in the Pauling scale within the frozen orbitals approximation (Koopman's theorem) applied to the Cl2s core‐level. The fluctuation of the electronegativity when removing explicitly one Cl 2 s inner‐shell electron has been also investigated for the series. Taking into account relaxation and correlation effects we show that core ionization produces a large increase of the group electronegativity by two units (3‐6 in the Pauling scale). The change of the electronegativity after Cl1s<jats:inline-graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="graphic/slct201903128-math-0001.png" xlink:title="urn:x-wiley:23656549:media:slct201903128:slct201903128-math-0001" />
LUMO core excitation and subsequent KL radiative decay in resonant inelastic x‐ray scattering process has been also followed through the analysis of the weight of the Cl 2p(z)<jats:sup>−1</jats:sup>LUMO<jats:sup>1</jats:sup> component aligned along the R−Cl chemical bond and contributing to the Cl 2p<jats:sub>3/2</jats:sub> spin‐orbit state. Electronegativities are found in the same range (1‐3) as for the initial ground state due to screening of the core‐vacancy by the promoted single electron onto the lowest unoccupied molecular orbital (LUMO). Subtle fluctuations of the chemical group electronegativity and relaxation/correlation processes with the sulfur position in the chains are discussed.</jats:p> |
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| author | Carniato, Stéphane |
| author_facet | Carniato, Stéphane, Carniato, Stéphane |
| author_sort | carniato, stéphane |
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| description | <jats:title>Abstract</jats:title><jats:p>Absolute electronegativity of chlorinated ‐[CnH2nSCl (n=1,2,4)] sulfur‐containing groups and organic systems in their isolated forms has been theoretically evaluated with the help of ionization potential/electronic affinities calculations. The variation of the electronegativity of these groups when bond formation with an atomic chlorine was estimated between 1–4 in the Pauling scale within the frozen orbitals approximation (Koopman's theorem) applied to the Cl2s core‐level. The fluctuation of the electronegativity when removing explicitly one Cl 2 s inner‐shell electron has been also investigated for the series. Taking into account relaxation and correlation effects we show that core ionization produces a large increase of the group electronegativity by two units (3‐6 in the Pauling scale). The change of the electronegativity after Cl1s<jats:inline-graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="graphic/slct201903128-math-0001.png" xlink:title="urn:x-wiley:23656549:media:slct201903128:slct201903128-math-0001" /> LUMO core excitation and subsequent KL radiative decay in resonant inelastic x‐ray scattering process has been also followed through the analysis of the weight of the Cl 2p(z)<jats:sup>−1</jats:sup>LUMO<jats:sup>1</jats:sup> component aligned along the R−Cl chemical bond and contributing to the Cl 2p<jats:sub>3/2</jats:sub> spin‐orbit state. Electronegativities are found in the same range (1‐3) as for the initial ground state due to screening of the core‐vacancy by the promoted single electron onto the lowest unoccupied molecular orbital (LUMO). Subtle fluctuations of the chemical group electronegativity and relaxation/correlation processes with the sulfur position in the chains are discussed.</jats:p> |
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| imprint | Wiley, 2019 |
| imprint_str_mv | Wiley, 2019 |
| institution | DE-D275, DE-Bn3, DE-Brt1, DE-D161, DE-Gla1, DE-Zi4, DE-15, DE-Pl11, DE-Rs1, DE-105, DE-14, DE-Ch1, DE-L229 |
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| physical | 14191-14207 |
| publishDate | 2019 |
| publishDateSort | 2019 |
| publisher | Wiley |
| record_format | ai |
| recordtype | ai |
| series | ChemistrySelect |
| source_id | 49 |
| spelling | Carniato, Stéphane 2365-6549 2365-6549 Wiley General Chemistry http://dx.doi.org/10.1002/slct.201903128 <jats:title>Abstract</jats:title><jats:p>Absolute electronegativity of chlorinated ‐[CnH2nSCl (n=1,2,4)] sulfur‐containing groups and organic systems in their isolated forms has been theoretically evaluated with the help of ionization potential/electronic affinities calculations. The variation of the electronegativity of these groups when bond formation with an atomic chlorine was estimated between 1–4 in the Pauling scale within the frozen orbitals approximation (Koopman's theorem) applied to the Cl2s core‐level. The fluctuation of the electronegativity when removing explicitly one Cl 2 s inner‐shell electron has been also investigated for the series. Taking into account relaxation and correlation effects we show that core ionization produces a large increase of the group electronegativity by two units (3‐6 in the Pauling scale). The change of the electronegativity after Cl1s<jats:inline-graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="graphic/slct201903128-math-0001.png" xlink:title="urn:x-wiley:23656549:media:slct201903128:slct201903128-math-0001" /> LUMO core excitation and subsequent KL radiative decay in resonant inelastic x‐ray scattering process has been also followed through the analysis of the weight of the Cl 2p(z)<jats:sup>−1</jats:sup>LUMO<jats:sup>1</jats:sup> component aligned along the R−Cl chemical bond and contributing to the Cl 2p<jats:sub>3/2</jats:sub> spin‐orbit state. Electronegativities are found in the same range (1‐3) as for the initial ground state due to screening of the core‐vacancy by the promoted single electron onto the lowest unoccupied molecular orbital (LUMO). Subtle fluctuations of the chemical group electronegativity and relaxation/correlation processes with the sulfur position in the chains are discussed.</jats:p> Evolution of Electronegativity of Chlorinated Sulfur‐Containing and Organic Compounds from Neutral to Core‐Excited/Ionized States ChemistrySelect |
| spellingShingle | Carniato, Stéphane, ChemistrySelect, Evolution of Electronegativity of Chlorinated Sulfur‐Containing and Organic Compounds from Neutral to Core‐Excited/Ionized States, General Chemistry |
| title | Evolution of Electronegativity of Chlorinated Sulfur‐Containing and Organic Compounds from Neutral to Core‐Excited/Ionized States |
| title_full | Evolution of Electronegativity of Chlorinated Sulfur‐Containing and Organic Compounds from Neutral to Core‐Excited/Ionized States |
| title_fullStr | Evolution of Electronegativity of Chlorinated Sulfur‐Containing and Organic Compounds from Neutral to Core‐Excited/Ionized States |
| title_full_unstemmed | Evolution of Electronegativity of Chlorinated Sulfur‐Containing and Organic Compounds from Neutral to Core‐Excited/Ionized States |
| title_short | Evolution of Electronegativity of Chlorinated Sulfur‐Containing and Organic Compounds from Neutral to Core‐Excited/Ionized States |
| title_sort | evolution of electronegativity of chlorinated sulfur‐containing and organic compounds from neutral to core‐excited/ionized states |
| title_unstemmed | Evolution of Electronegativity of Chlorinated Sulfur‐Containing and Organic Compounds from Neutral to Core‐Excited/Ionized States |
| topic | General Chemistry |
| url | http://dx.doi.org/10.1002/slct.201903128 |