Microwave Spectra and Barrier to Internal Rotation in Cyclopropylmethylsilane
Rotational spectra for 3 silicon isotopologues (28Si, 29Si, 30Si) of cyclopropylmethylsilane (c-C3H5SiH2CH3) have been observed in natural abundance using Fourier-transform microwave spectroscopy, and the dipole moment of the most abundant (28Si) isotopologue has been determined using the Stark effe...
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| Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2009-05, Vol.113 (21), p.6077-6082 |
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| container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
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| creator | Foellmer, Michael D Murray, Jonathan M Serafin, Michal M Steber, Amanda L Peebles, Rebecca A Peebles, Sean A Eichenberger, Joshua L Guirgis, Gamil A Wurrey, Charles J Durig, James R |
| description | Rotational spectra for 3 silicon isotopologues (28Si, 29Si, 30Si) of cyclopropylmethylsilane (c-C3H5SiH2CH3) have been observed in natural abundance using Fourier-transform microwave spectroscopy, and the dipole moment of the most abundant (28Si) isotopologue has been determined using the Stark effect. The observed rotational constants (A = 8800.5997(9) MHz; B = 2238.6011(3) MHz; C = 2001.0579(3) MHz) and dipole moment components (μ a = 0.195(2) D, μ b = 0.674(11) D, μ c = 0.362(19) D, μtotal = 0.790(13) D) for the 28Si species are consistent with ab initio predictions (MP2/6-311+G(d)) for a gauche conformation about the Si-cyclopropyl bond. All of the observed transitions were split into doublets due to internal rotation of the methyl group, allowing a determination of the V 3 barrier to internal rotation of 6.671(9) kJ mol−1 for the most abundant isotopologue. This barrier will be compared to those for other Si-CH3 containing compounds and will be related to a partial structure determination from the available microwave and ab initio data. |
| doi_str_mv | 10.1021/jp902033g |
| format | Article |
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The observed rotational constants (A = 8800.5997(9) MHz; B = 2238.6011(3) MHz; C = 2001.0579(3) MHz) and dipole moment components (μ a = 0.195(2) D, μ b = 0.674(11) D, μ c = 0.362(19) D, μtotal = 0.790(13) D) for the 28Si species are consistent with ab initio predictions (MP2/6-311+G(d)) for a gauche conformation about the Si-cyclopropyl bond. All of the observed transitions were split into doublets due to internal rotation of the methyl group, allowing a determination of the V 3 barrier to internal rotation of 6.671(9) kJ mol−1 for the most abundant isotopologue. This barrier will be compared to those for other Si-CH3 containing compounds and will be related to a partial structure determination from the available microwave and ab initio data.</description><identifier>ISSN: 1089-5639</identifier><identifier>EISSN: 1520-5215</identifier><identifier>DOI: 10.1021/jp902033g</identifier><identifier>PMID: 19456177</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>A: Kinetics, Spectroscopy</subject><ispartof>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-05, Vol.113 (21), p.6077-6082</ispartof><rights>Copyright © 2009 American Chemical Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a313t-12f0ff73e22e8d949e21e0160b7b4e7c7efeaa132ca41b7cef5f9d090f9eeef63</citedby><cites>FETCH-LOGICAL-a313t-12f0ff73e22e8d949e21e0160b7b4e7c7efeaa132ca41b7cef5f9d090f9eeef63</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/jp902033g$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/jp902033g$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,776,780,2752,27053,27901,27902,56713,56763</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/19456177$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Foellmer, Michael D</creatorcontrib><creatorcontrib>Murray, Jonathan M</creatorcontrib><creatorcontrib>Serafin, Michal M</creatorcontrib><creatorcontrib>Steber, Amanda L</creatorcontrib><creatorcontrib>Peebles, Rebecca A</creatorcontrib><creatorcontrib>Peebles, Sean A</creatorcontrib><creatorcontrib>Eichenberger, Joshua L</creatorcontrib><creatorcontrib>Guirgis, Gamil A</creatorcontrib><creatorcontrib>Wurrey, Charles J</creatorcontrib><creatorcontrib>Durig, James R</creatorcontrib><title>Microwave Spectra and Barrier to Internal Rotation in Cyclopropylmethylsilane</title><title>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</title><addtitle>J. Phys. Chem. A</addtitle><description>Rotational spectra for 3 silicon isotopologues (28Si, 29Si, 30Si) of cyclopropylmethylsilane (c-C3H5SiH2CH3) have been observed in natural abundance using Fourier-transform microwave spectroscopy, and the dipole moment of the most abundant (28Si) isotopologue has been determined using the Stark effect. The observed rotational constants (A = 8800.5997(9) MHz; B = 2238.6011(3) MHz; C = 2001.0579(3) MHz) and dipole moment components (μ a = 0.195(2) D, μ b = 0.674(11) D, μ c = 0.362(19) D, μtotal = 0.790(13) D) for the 28Si species are consistent with ab initio predictions (MP2/6-311+G(d)) for a gauche conformation about the Si-cyclopropyl bond. All of the observed transitions were split into doublets due to internal rotation of the methyl group, allowing a determination of the V 3 barrier to internal rotation of 6.671(9) kJ mol−1 for the most abundant isotopologue. This barrier will be compared to those for other Si-CH3 containing compounds and will be related to a partial structure determination from the available microwave and ab initio data.</description><subject>A: Kinetics, Spectroscopy</subject><issn>1089-5639</issn><issn>1520-5215</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2009</creationdate><recordtype>article</recordtype><recordid>eNptkDtPwzAUhS0EoqUw8AeQF5AYAn4kcT1CxaNSKyQec-Q415AqiYPtgPLvSdQKFqZ7hk9H534InVJyRQmj15tWEkY4f99DU5owEiWMJvtDJnMZJSmXE3Tk_YYQQjmLD9GEyjhJqRBTtF6X2tlv9QX4pQUdnMKqKfCtcq4Eh4PFyyaAa1SFn21QobQNLhu86HVlW2fbvqohfPSVLyvVwDE6MKrycLK7M_R2f_e6eIxWTw_Lxc0qUpzyEFFmiDGCA2MwL2QsgVEgNCW5yGMQWoABpYatWsU0FxpMYmRBJDESAEzKZ-hi2ztM-OzAh6wuvYZq3GA7n6WCpXMxH8HLLTg86b0Dk7WurJXrM0qy0V32625gz3alXV5D8UfuZA3A-RZQ2mcb241W_D9FP5vYdyc</recordid><startdate>20090528</startdate><enddate>20090528</enddate><creator>Foellmer, Michael D</creator><creator>Murray, Jonathan M</creator><creator>Serafin, Michal M</creator><creator>Steber, Amanda L</creator><creator>Peebles, Rebecca A</creator><creator>Peebles, Sean A</creator><creator>Eichenberger, Joshua L</creator><creator>Guirgis, Gamil A</creator><creator>Wurrey, Charles J</creator><creator>Durig, James R</creator><general>American Chemical Society</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20090528</creationdate><title>Microwave Spectra and Barrier to Internal Rotation in Cyclopropylmethylsilane</title><author>Foellmer, Michael D ; Murray, Jonathan M ; Serafin, Michal M ; Steber, Amanda L ; Peebles, Rebecca A ; Peebles, Sean A ; Eichenberger, Joshua L ; Guirgis, Gamil A ; Wurrey, Charles J ; Durig, James R</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a313t-12f0ff73e22e8d949e21e0160b7b4e7c7efeaa132ca41b7cef5f9d090f9eeef63</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2009</creationdate><topic>A: Kinetics, Spectroscopy</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Foellmer, Michael D</creatorcontrib><creatorcontrib>Murray, Jonathan M</creatorcontrib><creatorcontrib>Serafin, Michal M</creatorcontrib><creatorcontrib>Steber, Amanda L</creatorcontrib><creatorcontrib>Peebles, Rebecca A</creatorcontrib><creatorcontrib>Peebles, Sean A</creatorcontrib><creatorcontrib>Eichenberger, Joshua L</creatorcontrib><creatorcontrib>Guirgis, Gamil A</creatorcontrib><creatorcontrib>Wurrey, Charles J</creatorcontrib><creatorcontrib>Durig, James R</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>Foellmer, Michael D</au><au>Murray, Jonathan M</au><au>Serafin, Michal M</au><au>Steber, Amanda L</au><au>Peebles, Rebecca A</au><au>Peebles, Sean A</au><au>Eichenberger, Joshua L</au><au>Guirgis, Gamil A</au><au>Wurrey, Charles J</au><au>Durig, James R</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Microwave Spectra and Barrier to Internal Rotation in Cyclopropylmethylsilane</atitle><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle><addtitle>J. Phys. Chem. A</addtitle><date>2009-05-28</date><risdate>2009</risdate><volume>113</volume><issue>21</issue><spage>6077</spage><epage>6082</epage><pages>6077-6082</pages><issn>1089-5639</issn><eissn>1520-5215</eissn><abstract>Rotational spectra for 3 silicon isotopologues (28Si, 29Si, 30Si) of cyclopropylmethylsilane (c-C3H5SiH2CH3) have been observed in natural abundance using Fourier-transform microwave spectroscopy, and the dipole moment of the most abundant (28Si) isotopologue has been determined using the Stark effect. The observed rotational constants (A = 8800.5997(9) MHz; B = 2238.6011(3) MHz; C = 2001.0579(3) MHz) and dipole moment components (μ a = 0.195(2) D, μ b = 0.674(11) D, μ c = 0.362(19) D, μtotal = 0.790(13) D) for the 28Si species are consistent with ab initio predictions (MP2/6-311+G(d)) for a gauche conformation about the Si-cyclopropyl bond. All of the observed transitions were split into doublets due to internal rotation of the methyl group, allowing a determination of the V 3 barrier to internal rotation of 6.671(9) kJ mol−1 for the most abundant isotopologue. This barrier will be compared to those for other Si-CH3 containing compounds and will be related to a partial structure determination from the available microwave and ab initio data.</abstract><cop>United States</cop><pub>American Chemical Society</pub><pmid>19456177</pmid><doi>10.1021/jp902033g</doi><tpages>6</tpages></addata></record> |
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| subjects | A: Kinetics, Spectroscopy |
| title | Microwave Spectra and Barrier to Internal Rotation in Cyclopropylmethylsilane |
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