The Solid State Structure of [B10H11]- and Its Dynamic NMR Spectra in Solution
The structure of [PPh3(benzyl)][B10H11] was determined at −123 °C and 24 °C by single-crystal X-ray analyses. The B10 core of [B10H11]- is similar in shape to that of [B10H10]2-. The 11th H atom asymmetrically caps a polar face of the cluster and shows no tendency for disorder in the solid state. Va...
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| Veröffentlicht in: | Inorganic chemistry 2003-02, Vol.42 (4), p.1175-1186 |
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| creator | Shore, Sheldon G Hamilton, Ewan J. M Bridges, Adam N Bausch, Joseph Krause-Bauer, Jeanette A Dou, Danan Liu, Jianping Liu, Shengming Du, Bin Hall, Heather Meyers, Edward A Vermillion, Karl E |
| description | The structure of [PPh3(benzyl)][B10H11] was determined at −123 °C and 24 °C by single-crystal X-ray analyses. The B10 core of [B10H11]- is similar in shape to that of [B10H10]2-. The 11th H atom asymmetrically caps a polar face of the cluster and shows no tendency for disorder in the solid state. Variable temperature multinuclear NMR studies shed light on the dynamic nature of [B10H11]- in solution. In addition to the fluxionality of the cluster H atoms, the boron cage is fluxional at moderate temperatures, in contrast to [B10H10]2-. Multiple exchange processes are believed to take place as a function of temperature. Results of ab initio calculations are presented. Crystal data: [PPh3(benzyl)][B10H11] at −123 °C, P21/c, a = 9.988(2) Å, b = 18.860(2) Å, c = 15.072(2) Å, β = 107.916(8)°, V = 2701.5(7) Å3, Z = 4; [PPh3(benzyl)][B10H11] at 24 °C, P21/c, a = 10.067(5) Å, b = 19.009(9) Å, c = 15.247(7) Å, β = 107.952(9)°, V = 2775(2) Å3, Z = 4. |
| doi_str_mv | 10.1021/ic020540s |
| format | Article |
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M ; Bridges, Adam N ; Bausch, Joseph ; Krause-Bauer, Jeanette A ; Dou, Danan ; Liu, Jianping ; Liu, Shengming ; Du, Bin ; Hall, Heather ; Meyers, Edward A ; Vermillion, Karl E</creator><creatorcontrib>Shore, Sheldon G ; Hamilton, Ewan J. M ; Bridges, Adam N ; Bausch, Joseph ; Krause-Bauer, Jeanette A ; Dou, Danan ; Liu, Jianping ; Liu, Shengming ; Du, Bin ; Hall, Heather ; Meyers, Edward A ; Vermillion, Karl E</creatorcontrib><description>The structure of [PPh3(benzyl)][B10H11] was determined at −123 °C and 24 °C by single-crystal X-ray analyses. The B10 core of [B10H11]- is similar in shape to that of [B10H10]2-. The 11th H atom asymmetrically caps a polar face of the cluster and shows no tendency for disorder in the solid state. Variable temperature multinuclear NMR studies shed light on the dynamic nature of [B10H11]- in solution. In addition to the fluxionality of the cluster H atoms, the boron cage is fluxional at moderate temperatures, in contrast to [B10H10]2-. Multiple exchange processes are believed to take place as a function of temperature. Results of ab initio calculations are presented. Crystal data: [PPh3(benzyl)][B10H11] at −123 °C, P21/c, a = 9.988(2) Å, b = 18.860(2) Å, c = 15.072(2) Å, β = 107.916(8)°, V = 2701.5(7) Å3, Z = 4; [PPh3(benzyl)][B10H11] at 24 °C, P21/c, a = 10.067(5) Å, b = 19.009(9) Å, c = 15.247(7) Å, β = 107.952(9)°, V = 2775(2) Å3, Z = 4.</description><identifier>ISSN: 0020-1669</identifier><identifier>EISSN: 1520-510X</identifier><identifier>DOI: 10.1021/ic020540s</identifier><identifier>PMID: 12588155</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><ispartof>Inorganic chemistry, 2003-02, Vol.42 (4), p.1175-1186</ispartof><rights>Copyright © 2003 American Chemical Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a349t-6b68bcf013464e15de0250594690b678b43eff2376bcad34256a27e2573572053</citedby><cites>FETCH-LOGICAL-a349t-6b68bcf013464e15de0250594690b678b43eff2376bcad34256a27e2573572053</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/ic020540s$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/ic020540s$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,776,780,2751,27055,27903,27904,56716,56766</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/12588155$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Shore, Sheldon G</creatorcontrib><creatorcontrib>Hamilton, Ewan J. M</creatorcontrib><creatorcontrib>Bridges, Adam N</creatorcontrib><creatorcontrib>Bausch, Joseph</creatorcontrib><creatorcontrib>Krause-Bauer, Jeanette A</creatorcontrib><creatorcontrib>Dou, Danan</creatorcontrib><creatorcontrib>Liu, Jianping</creatorcontrib><creatorcontrib>Liu, Shengming</creatorcontrib><creatorcontrib>Du, Bin</creatorcontrib><creatorcontrib>Hall, Heather</creatorcontrib><creatorcontrib>Meyers, Edward A</creatorcontrib><creatorcontrib>Vermillion, Karl E</creatorcontrib><title>The Solid State Structure of [B10H11]- and Its Dynamic NMR Spectra in Solution</title><title>Inorganic chemistry</title><addtitle>Inorg. Chem</addtitle><description>The structure of [PPh3(benzyl)][B10H11] was determined at −123 °C and 24 °C by single-crystal X-ray analyses. The B10 core of [B10H11]- is similar in shape to that of [B10H10]2-. The 11th H atom asymmetrically caps a polar face of the cluster and shows no tendency for disorder in the solid state. Variable temperature multinuclear NMR studies shed light on the dynamic nature of [B10H11]- in solution. In addition to the fluxionality of the cluster H atoms, the boron cage is fluxional at moderate temperatures, in contrast to [B10H10]2-. Multiple exchange processes are believed to take place as a function of temperature. Results of ab initio calculations are presented. Crystal data: [PPh3(benzyl)][B10H11] at −123 °C, P21/c, a = 9.988(2) Å, b = 18.860(2) Å, c = 15.072(2) Å, β = 107.916(8)°, V = 2701.5(7) Å3, Z = 4; [PPh3(benzyl)][B10H11] at 24 °C, P21/c, a = 10.067(5) Å, b = 19.009(9) Å, c = 15.247(7) Å, β = 107.952(9)°, V = 2775(2) Å3, Z = 4.</description><issn>0020-1669</issn><issn>1520-510X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2003</creationdate><recordtype>article</recordtype><recordid>eNptkE1LAzEQhoMoWj8O_gHJRcHD6iTZJLtHvy3UKraiKBKy2Syutrs1yYL-e1Na9OJphpmHd-Z9EdolcESAkuPaAAWegl9BPcIpJJzA0yrqQRwnRIh8A216_w4AOUvFOtoglGcZ4byHhuM3i0ftpC7xKOgQ--A6EzpncVvhl1MC14S8Jlg3Je4Hj8-_Gz2tDR7e3OPRzJrgNK6buUIX6rbZRmuVnni7s6xb6OHyYnx2nQxur_pnJ4NEszQPiShEVpgKSHwntYSXFigHnqcih0LIrEiZrSrKpCiMLllKudBUWsol4zJaZVvoYKE7c-1nZ31Q09obO5noxradV5JF6zmZg4cL0LjWe2crNXP1VLtvRUDNw1O_4UV2bynaFVNb_pHLtCKQLIDaB_v1u9fuQwnJJFfju5F6HF4O5TnL1HPk9xe8Nl69t51rYib_HP4B3TaBFA</recordid><startdate>20030224</startdate><enddate>20030224</enddate><creator>Shore, Sheldon G</creator><creator>Hamilton, Ewan J. 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M ; Bridges, Adam N ; Bausch, Joseph ; Krause-Bauer, Jeanette A ; Dou, Danan ; Liu, Jianping ; Liu, Shengming ; Du, Bin ; Hall, Heather ; Meyers, Edward A ; Vermillion, Karl E</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a349t-6b68bcf013464e15de0250594690b678b43eff2376bcad34256a27e2573572053</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2003</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Shore, Sheldon G</creatorcontrib><creatorcontrib>Hamilton, Ewan J. M</creatorcontrib><creatorcontrib>Bridges, Adam N</creatorcontrib><creatorcontrib>Bausch, Joseph</creatorcontrib><creatorcontrib>Krause-Bauer, Jeanette A</creatorcontrib><creatorcontrib>Dou, Danan</creatorcontrib><creatorcontrib>Liu, Jianping</creatorcontrib><creatorcontrib>Liu, Shengming</creatorcontrib><creatorcontrib>Du, Bin</creatorcontrib><creatorcontrib>Hall, Heather</creatorcontrib><creatorcontrib>Meyers, Edward A</creatorcontrib><creatorcontrib>Vermillion, Karl E</creatorcontrib><collection>Istex</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Inorganic chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Shore, Sheldon G</au><au>Hamilton, Ewan J. M</au><au>Bridges, Adam N</au><au>Bausch, Joseph</au><au>Krause-Bauer, Jeanette A</au><au>Dou, Danan</au><au>Liu, Jianping</au><au>Liu, Shengming</au><au>Du, Bin</au><au>Hall, Heather</au><au>Meyers, Edward A</au><au>Vermillion, Karl E</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The Solid State Structure of [B10H11]- and Its Dynamic NMR Spectra in Solution</atitle><jtitle>Inorganic chemistry</jtitle><addtitle>Inorg. Chem</addtitle><date>2003-02-24</date><risdate>2003</risdate><volume>42</volume><issue>4</issue><spage>1175</spage><epage>1186</epage><pages>1175-1186</pages><issn>0020-1669</issn><eissn>1520-510X</eissn><abstract>The structure of [PPh3(benzyl)][B10H11] was determined at −123 °C and 24 °C by single-crystal X-ray analyses. The B10 core of [B10H11]- is similar in shape to that of [B10H10]2-. The 11th H atom asymmetrically caps a polar face of the cluster and shows no tendency for disorder in the solid state. Variable temperature multinuclear NMR studies shed light on the dynamic nature of [B10H11]- in solution. In addition to the fluxionality of the cluster H atoms, the boron cage is fluxional at moderate temperatures, in contrast to [B10H10]2-. Multiple exchange processes are believed to take place as a function of temperature. Results of ab initio calculations are presented. Crystal data: [PPh3(benzyl)][B10H11] at −123 °C, P21/c, a = 9.988(2) Å, b = 18.860(2) Å, c = 15.072(2) Å, β = 107.916(8)°, V = 2701.5(7) Å3, Z = 4; [PPh3(benzyl)][B10H11] at 24 °C, P21/c, a = 10.067(5) Å, b = 19.009(9) Å, c = 15.247(7) Å, β = 107.952(9)°, V = 2775(2) Å3, Z = 4.</abstract><cop>United States</cop><pub>American Chemical Society</pub><pmid>12588155</pmid><doi>10.1021/ic020540s</doi><tpages>12</tpages></addata></record> |
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| title | The Solid State Structure of [B10H11]- and Its Dynamic NMR Spectra in Solution |
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