De novo structure determination of butadiene by isotope-resolved rotational Raman spectroscopy
Isotope-selective rotational spectroscopy allows to calculate molecular structures independent of assumptions or theoretical predictions. Here, we present the first de novo structure determination based on mass-correlated rotational Raman spectroscopy, analyzing the carbon atom positions of butadien...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2020-04, Vol.22 (16), p.8933-8939 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | Özer, Begüm Rukiye Heo, In Lee, Jong Chan Schröter, Christian Schultz, Thomas |
| description | Isotope-selective rotational spectroscopy allows to calculate molecular structures independent of assumptions or theoretical predictions. Here, we present the first de novo structure determination based on mass-correlated rotational Raman spectroscopy, analyzing the carbon atom positions of butadiene. Mass correlation allowed us to analyze signals of rare 13C isotopologues at natural abundance, without interference from the main isotopologue signals. Fitted rotational constants and structural parameters confirm literature data from rovibrational spectroscopy of synthetic isotopologues and electron diffraction experiments. |
| doi_str_mv | 10.1039/d0cp00129e |
| format | Article |
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Fitted rotational constants and structural parameters confirm literature data from rovibrational spectroscopy of synthetic isotopologues and electron diffraction experiments.</description><subject>Butadiene</subject><subject>Correlation analysis</subject><subject>Electron diffraction</subject><subject>Molecular structure</subject><subject>Raman spectroscopy</subject><subject>Rotational spectra</subject><subject>Spectrum analysis</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNpd0F1LwzAUBuAgipvTG3-ABLwRoZo0bdNcypwfMFBk15Z8nEBH29QkFfbvrdvchVfnXDy8nPMidEnJHSVM3Buie0JoKuAITWlWsESQMjs-7LyYoLMQ1mREOWWnaMLSVKSiEFP0-Qi4c98Oh-gHHQcP2EAE39adjLXrsLNYDVGaGjrAaoPr4KLrIfEQXPMNBnsXt1I2-EO2ssOhBx29C9r1m3N0YmUT4GI_Z2j1tFjNX5Ll2_Pr_GGZaJaVMZHCEsslFaXKTca0zcsUwHCmmBVU8AIKXigAZa0kPOVWy0waySwBJQywGbrZxfbefQ0QYtXWQUPTyA7cEKqUCUKLnPBypNf_6NoNfrx-q_KMlzTLR3W7U3p8JHiwVe_rVvpNRUn1W3r1SObv29IXI77aRw6qBXOgfy2zH_wLfxY</recordid><startdate>20200429</startdate><enddate>20200429</enddate><creator>Özer, Begüm Rukiye</creator><creator>Heo, In</creator><creator>Lee, Jong Chan</creator><creator>Schröter, Christian</creator><creator>Schultz, Thomas</creator><general>Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0001-6901-1814</orcidid></search><sort><creationdate>20200429</creationdate><title>De novo structure determination of butadiene by isotope-resolved rotational Raman spectroscopy</title><author>Özer, Begüm Rukiye ; Heo, In ; Lee, Jong Chan ; Schröter, Christian ; Schultz, Thomas</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c348t-a9f0f7a198b5d43cf582eed73b3f91976e676beebffa0727fca4ada3f0eb9de3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Butadiene</topic><topic>Correlation analysis</topic><topic>Electron diffraction</topic><topic>Molecular structure</topic><topic>Raman spectroscopy</topic><topic>Rotational spectra</topic><topic>Spectrum analysis</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Özer, Begüm Rukiye</creatorcontrib><creatorcontrib>Heo, In</creatorcontrib><creatorcontrib>Lee, Jong Chan</creatorcontrib><creatorcontrib>Schröter, Christian</creatorcontrib><creatorcontrib>Schultz, Thomas</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Özer, Begüm Rukiye</au><au>Heo, In</au><au>Lee, Jong Chan</au><au>Schröter, Christian</au><au>Schultz, Thomas</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>De novo structure determination of butadiene by isotope-resolved rotational Raman spectroscopy</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2020-04-29</date><risdate>2020</risdate><volume>22</volume><issue>16</issue><spage>8933</spage><epage>8939</epage><pages>8933-8939</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>Isotope-selective rotational spectroscopy allows to calculate molecular structures independent of assumptions or theoretical predictions. 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| ispartof | Physical chemistry chemical physics : PCCP, 2020-04, Vol.22 (16), p.8933-8939 |
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| language | eng |
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| source | Royal Society Of Chemistry Journals; Alma/SFX Local Collection |
| subjects | Butadiene Correlation analysis Electron diffraction Molecular structure Raman spectroscopy Rotational spectra Spectrum analysis |
| title | De novo structure determination of butadiene by isotope-resolved rotational Raman spectroscopy |
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