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Sulfur X‑ray Absorption and Emission Spectroscopy of Organic Sulfones
The sulfones are a widespread group of organo-sulfur compounds, which contain the sulfonyl SO2 group attached to two carbons and have a formal sulfur oxidation state of +2. We have examined the sulfur K near-edge X-ray absorption spectroscopy (XAS) of a range of different sulfones and find substanti...
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Published in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2023-04, Vol.127 (16), p.3692-3704 |
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container_issue | 16 |
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container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
container_volume | 127 |
creator | Vogt, Linda I. Cotelesage, Julien J. H. Dolgova, Natalia V. Boyes, Curtis Qureshi, Muhammad Sokaras, Dimosthenis Sharifi, Samin George, Simon J. Pickering, Ingrid J. George, Graham N. |
description | The sulfones are a widespread group of organo-sulfur compounds, which contain the sulfonyl SO2 group attached to two carbons and have a formal sulfur oxidation state of +2. We have examined the sulfur K near-edge X-ray absorption spectroscopy (XAS) of a range of different sulfones and find substantial spectroscopic variability depending upon the nature of the coordination to the sulfonyl group. We have also examined the sulfur Kβ X-ray emission spectroscopy (XES) of selected representative sulfones. Density functional theory simulations show satisfactory reproduction of both absorption and emission spectra while enabling assignment of the various transitions comprising the spectra. The correspondence between observed and simulated spectra shows promise for ab initio prediction of sulfur X-ray absorption and emission spectra of sulfones of any substituent. The absorption spectra and, to a lesser extent, the emission spectra are sensitive to the nature of the organic groups bound to the sulfonyl (SO2) moiety, clearly showing the potential of X-ray spectroscopy as an in situ probe of sulfone chemistry. |
doi_str_mv | 10.1021/acs.jpca.2c08647 |
format | article |
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Density functional theory simulations show satisfactory reproduction of both absorption and emission spectra while enabling assignment of the various transitions comprising the spectra. The correspondence between observed and simulated spectra shows promise for ab initio prediction of sulfur X-ray absorption and emission spectra of sulfones of any substituent. The absorption spectra and, to a lesser extent, the emission spectra are sensitive to the nature of the organic groups bound to the sulfonyl (SO2) moiety, clearly showing the potential of X-ray spectroscopy as an in situ probe of sulfone chemistry.</description><identifier>ISSN: 1089-5639</identifier><identifier>EISSN: 1520-5215</identifier><identifier>DOI: 10.1021/acs.jpca.2c08647</identifier><identifier>PMID: 36912654</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>A: New Tools and Methods in Experiment and Theory</subject><ispartof>The journal of physical chemistry. 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H.</creatorcontrib><creatorcontrib>Dolgova, Natalia V.</creatorcontrib><creatorcontrib>Boyes, Curtis</creatorcontrib><creatorcontrib>Qureshi, Muhammad</creatorcontrib><creatorcontrib>Sokaras, Dimosthenis</creatorcontrib><creatorcontrib>Sharifi, Samin</creatorcontrib><creatorcontrib>George, Simon J.</creatorcontrib><creatorcontrib>Pickering, Ingrid J.</creatorcontrib><creatorcontrib>George, Graham N.</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Vogt, Linda I.</au><au>Cotelesage, Julien J. H.</au><au>Dolgova, Natalia V.</au><au>Boyes, Curtis</au><au>Qureshi, Muhammad</au><au>Sokaras, Dimosthenis</au><au>Sharifi, Samin</au><au>George, Simon J.</au><au>Pickering, Ingrid J.</au><au>George, Graham N.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Sulfur X‑ray Absorption and Emission Spectroscopy of Organic Sulfones</atitle><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle><addtitle>J. Phys. Chem. A</addtitle><date>2023-04-27</date><risdate>2023</risdate><volume>127</volume><issue>16</issue><spage>3692</spage><epage>3704</epage><pages>3692-3704</pages><issn>1089-5639</issn><eissn>1520-5215</eissn><abstract>The sulfones are a widespread group of organo-sulfur compounds, which contain the sulfonyl SO2 group attached to two carbons and have a formal sulfur oxidation state of +2. We have examined the sulfur K near-edge X-ray absorption spectroscopy (XAS) of a range of different sulfones and find substantial spectroscopic variability depending upon the nature of the coordination to the sulfonyl group. We have also examined the sulfur Kβ X-ray emission spectroscopy (XES) of selected representative sulfones. Density functional theory simulations show satisfactory reproduction of both absorption and emission spectra while enabling assignment of the various transitions comprising the spectra. The correspondence between observed and simulated spectra shows promise for ab initio prediction of sulfur X-ray absorption and emission spectra of sulfones of any substituent. 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title | Sulfur X‑ray Absorption and Emission Spectroscopy of Organic Sulfones |
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