Mechanism of Thermal Reversal of the (Fulvalene)tetracarbonyldiruthenium Photoisomerization: Toward Molecular Solar-Thermal Energy Storage
A closer look at the title reaction pinpoints a surprising mechanism—a relatively rapid preequilibrium between cyclopentadienyl complex 2 and fulvalene diradical complex 1 precedes the rate‐determining anti–syn rotation and formation of the RuRu bond. The computed energy values agree well with all...
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| Veröffentlicht in: | Angewandte Chemie (International ed.) 2010-11, Vol.49 (47), p.8926-8929 |
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| container_issue | 47 |
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| container_title | Angewandte Chemie (International ed.) |
| container_volume | 49 |
| creator | Kanai, Yosuke Srinivasan, Varadharajan Meier, Steven K Vollhardt, K. Peter C Grossman, Jeffrey C |
| description | A closer look at the title reaction pinpoints a surprising mechanism—a relatively rapid preequilibrium between cyclopentadienyl complex 2 and fulvalene diradical complex 1 precedes the rate‐determining anti–syn rotation and formation of the RuRu bond. The computed energy values agree well with all experimental data, including saturation kinetics for the trapping of the intermediate by CCl4. TS=transition state. |
| doi_str_mv | 10.1002/anie.201002994 |
| format | Article |
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Peter C</creatorcontrib><creatorcontrib>Grossman, Jeffrey C</creatorcontrib><creatorcontrib>Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)</creatorcontrib><title>Mechanism of Thermal Reversal of the (Fulvalene)tetracarbonyldiruthenium Photoisomerization: Toward Molecular Solar-Thermal Energy Storage</title><title>Angewandte Chemie (International ed.)</title><addtitle>Angewandte Chemie International Edition</addtitle><description>A closer look at the title reaction pinpoints a surprising mechanism—a relatively rapid preequilibrium between cyclopentadienyl complex 2 and fulvalene diradical complex 1 precedes the rate‐determining anti–syn rotation and formation of the RuRu bond. The computed energy values agree well with all experimental data, including saturation kinetics for the trapping of the intermediate by CCl4. TS=transition state.</description><subject>ab initio calculations</subject><subject>ABSORPTION</subject><subject>ATOMS</subject><subject>CAPACITY</subject><subject>CHEMICAL BONDS</subject><subject>CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY</subject><subject>CC activation</subject><subject>ELECTRONS</subject><subject>ENERGY STORAGE</subject><subject>FUNCTIONALS</subject><subject>HEAT TRANSFER</subject><subject>isomerization</subject><subject>KINETICS</subject><subject>MIRRORS</subject><subject>photochemistry</subject><subject>ruthenium</subject><subject>SCALARS</subject><subject>SOLAR ENERGY</subject><subject>SOLAR THERMAL POWER PLANTS</subject><subject>SPIN</subject><subject>STORAGE</subject><subject>STORED ENERGY</subject><subject>SUN</subject><issn>1433-7851</issn><issn>1521-3773</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2010</creationdate><recordtype>article</recordtype><recordid>eNqFkU9v0zAYhyMEYmNw5QgRF-CQYsd2EnObRleG1vGnnZC4WI77ujU48bCdjfIR-NS4ylZx42K_sp_3eWX_suwpRhOMUPlG9gYmJdrVnNN72SFmJS5IXZP7qaaEFHXD8EH2KITviWkaVD3MDkrEKWdVfZj9mYPaJEnocqfz5QZ8J23-Ba7Bh1Sks7iB_NXpYK-lhR5eR4heKulb12_tyvgh3fdm6PJPGxedCa4Db37LaFz_Nl-6G-lX-dxZUIOVPl-4tBZ3Y6Y9-PU2X0Tn5RoeZw-0tAGe3O5H2eXpdHnyvjj_ODs7OT4vFCOcFnLVEN1w1jbQQisVYahFFWIloRox3SquCaE1IpRjJNM7EdWUoYq0CqRaaXKUvRi9LkQjgjIxfYFyfQ8qCoxKRBhO0MsRuvLu5wAhis4EBdbKHtwQRF1RRsuyQYmcjKTyLgQPWlx500m_TS6xy0XsMhL7jFLDs1v10Haw2uN3oSSAj8CNsbD9j04cX5xN_5UXY68JEX7te6X_IZK5ZuLrxUx8eEc_z5fVTHxL_POR19IJufYmiMtF0hGEOWY1ReQvnCG4yw</recordid><startdate>20101115</startdate><enddate>20101115</enddate><creator>Kanai, Yosuke</creator><creator>Srinivasan, Varadharajan</creator><creator>Meier, Steven K</creator><creator>Vollhardt, K. Peter C</creator><creator>Grossman, Jeffrey C</creator><general>Wiley‐VCH Verlag</general><general>WILEY-VCH Verlag</general><general>WILEY‐VCH Verlag</general><scope>FBQ</scope><scope>BSCLL</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>OIOZB</scope><scope>OTOTI</scope></search><sort><creationdate>20101115</creationdate><title>Mechanism of Thermal Reversal of the (Fulvalene)tetracarbonyldiruthenium Photoisomerization: Toward Molecular Solar-Thermal Energy Storage</title><author>Kanai, Yosuke ; Srinivasan, Varadharajan ; Meier, Steven K ; Vollhardt, K. 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| ispartof | Angewandte Chemie (International ed.), 2010-11, Vol.49 (47), p.8926-8929 |
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| language | eng |
| recordid | cdi_osti_scitechconnect_1020351 |
| source | Wiley Online Library Journals Frontfile Complete |
| subjects | ab initio calculations ABSORPTION ATOMS CAPACITY CHEMICAL BONDS CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY CC activation ELECTRONS ENERGY STORAGE FUNCTIONALS HEAT TRANSFER isomerization KINETICS MIRRORS photochemistry ruthenium SCALARS SOLAR ENERGY SOLAR THERMAL POWER PLANTS SPIN STORAGE STORED ENERGY SUN |
| title | Mechanism of Thermal Reversal of the (Fulvalene)tetracarbonyldiruthenium Photoisomerization: Toward Molecular Solar-Thermal Energy Storage |
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