Solid-state 13C NMR and quantum chemical investigation of metal diene complexes
This paper presents novel measurements and calculations of the olefinic 13C chemical shift tensor principal values in several metal diene complexes. The experimental values and the calculations show shifts as large as 70 ppm with respect to the values in the parent olefinic compounds. These shifts a...
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| Veröffentlicht in: | Magnetic resonance in chemistry 2007-05, Vol.45 (5), p.393-400 |
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| container_title | Magnetic resonance in chemistry |
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| creator | Ma, Zhiru Facelli, Julio C. Pugmire, Ronald J. Dunn, Brian C. Turpin, Gregory C. Eyring, Edward M. Ernst, Richard D. |
| description | This paper presents novel measurements and calculations of the olefinic 13C chemical shift tensor principal values in several metal diene complexes. The experimental values and the calculations show shifts as large as 70 ppm with respect to the values in the parent olefinic compounds. These shifts are highly anisotropic, with the largest ones observed in the less shielded principal components and the smallest ones in the most shielded principal components of the tensor. The orientations of the principal components of the tensors remain, within 10°, at their directions in ethylene and other olefinic compounds. The calculations, performed using the GIAO method and the LanDZ pseudopotential basis set, show good agreement with the experiments, and were used to establish definite evidence for the existence of a Cl‐bridge structure in the bicyclo[2.2.1]hepta‐2,5‐diene (BCHD)dichlororuthenium(II) polymer. Copyright © 2007 John Wiley & Sons, Ltd. |
| doi_str_mv | 10.1002/mrc.1981 |
| format | Article |
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The experimental values and the calculations show shifts as large as 70 ppm with respect to the values in the parent olefinic compounds. These shifts are highly anisotropic, with the largest ones observed in the less shielded principal components and the smallest ones in the most shielded principal components of the tensor. The orientations of the principal components of the tensors remain, within 10°, at their directions in ethylene and other olefinic compounds. The calculations, performed using the GIAO method and the LanDZ pseudopotential basis set, show good agreement with the experiments, and were used to establish definite evidence for the existence of a Cl‐bridge structure in the bicyclo[2.2.1]hepta‐2,5‐diene (BCHD)dichlororuthenium(II) polymer. Copyright © 2007 John Wiley & Sons, Ltd.</description><identifier>ISSN: 0749-1581</identifier><identifier>EISSN: 1097-458X</identifier><identifier>DOI: 10.1002/mrc.1981</identifier><identifier>PMID: 17394221</identifier><language>eng</language><publisher>Chichester, UK: John Wiley & Sons, Ltd</publisher><subject>Alkadienes - chemistry ; Anisotropy ; Carbon Isotopes ; chemical shift tensors ; Ligands ; Magnetic Resonance Spectroscopy - methods ; metal diene complexes ; Metals, Heavy - chemistry ; Molybdenum - chemistry ; Norbornanes - chemistry ; Organometallic Compounds - chemistry ; Palladium - chemistry ; Platinum - chemistry ; Quantum Theory ; Ruthenium - chemistry ; solid-state NMR</subject><ispartof>Magnetic resonance in chemistry, 2007-05, Vol.45 (5), p.393-400</ispartof><rights>Copyright © 2007 John Wiley & Sons, Ltd.</rights><rights>Copyright (c) 2007 John Wiley & Sons, Ltd.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fmrc.1981$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fmrc.1981$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,780,784,1417,27924,27925,45574,45575</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/17394221$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Ma, Zhiru</creatorcontrib><creatorcontrib>Facelli, Julio C.</creatorcontrib><creatorcontrib>Pugmire, Ronald J.</creatorcontrib><creatorcontrib>Dunn, Brian C.</creatorcontrib><creatorcontrib>Turpin, Gregory C.</creatorcontrib><creatorcontrib>Eyring, Edward M.</creatorcontrib><creatorcontrib>Ernst, Richard D.</creatorcontrib><title>Solid-state 13C NMR and quantum chemical investigation of metal diene complexes</title><title>Magnetic resonance in chemistry</title><addtitle>Magn. Reson. Chem</addtitle><description>This paper presents novel measurements and calculations of the olefinic 13C chemical shift tensor principal values in several metal diene complexes. The experimental values and the calculations show shifts as large as 70 ppm with respect to the values in the parent olefinic compounds. These shifts are highly anisotropic, with the largest ones observed in the less shielded principal components and the smallest ones in the most shielded principal components of the tensor. The orientations of the principal components of the tensors remain, within 10°, at their directions in ethylene and other olefinic compounds. The calculations, performed using the GIAO method and the LanDZ pseudopotential basis set, show good agreement with the experiments, and were used to establish definite evidence for the existence of a Cl‐bridge structure in the bicyclo[2.2.1]hepta‐2,5‐diene (BCHD)dichlororuthenium(II) polymer. Copyright © 2007 John Wiley & Sons, Ltd.</description><subject>Alkadienes - chemistry</subject><subject>Anisotropy</subject><subject>Carbon Isotopes</subject><subject>chemical shift tensors</subject><subject>Ligands</subject><subject>Magnetic Resonance Spectroscopy - methods</subject><subject>metal diene complexes</subject><subject>Metals, Heavy - chemistry</subject><subject>Molybdenum - chemistry</subject><subject>Norbornanes - chemistry</subject><subject>Organometallic Compounds - chemistry</subject><subject>Palladium - chemistry</subject><subject>Platinum - chemistry</subject><subject>Quantum Theory</subject><subject>Ruthenium - chemistry</subject><subject>solid-state NMR</subject><issn>0749-1581</issn><issn>1097-458X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2007</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqF0UtLxDAQB_Agiq6r4CeQnLxVM03aNEdZdBVcBR_oLWSTiUb7WJvWx7e3i489ehqY-TEM8ydkD9ghMJYeVa09BFXAGhkBUzIRWfGwTkZMCpVAVsAW2Y7xmTGmlOSbZAskVyJNYUSubpoyuCR2pkMKfEIvZ9fU1I6-9qbu-oraJ6yCNSUN9RvGLjyaLjQ1bTytsBvaLmCN1DbVosQPjDtkw5sy4u5PHZO705PbyVlycTU9nxxfJAFygMSgsNaBt4wJy-dZDh6clHkOc8-9LzLmjReFzwohMkBUhnFXeCfnzhiFko_JwffeRdu89sNhugrRYlmaGps-asl4livO_oWpyjkIpQa4_wP7eYVOL9pQmfZT__5qAMk3eA8lfq7mTC8z0EMGepmBnl1PlnXlQ-zw48-b9kXnkstM319OtbydpTydPuh7_gWsLYfI</recordid><startdate>200705</startdate><enddate>200705</enddate><creator>Ma, Zhiru</creator><creator>Facelli, Julio C.</creator><creator>Pugmire, Ronald J.</creator><creator>Dunn, Brian C.</creator><creator>Turpin, Gregory C.</creator><creator>Eyring, Edward M.</creator><creator>Ernst, Richard D.</creator><general>John Wiley & Sons, Ltd</general><scope>BSCLL</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope></search><sort><creationdate>200705</creationdate><title>Solid-state 13C NMR and quantum chemical investigation of metal diene complexes</title><author>Ma, Zhiru ; Facelli, Julio C. ; Pugmire, Ronald J. ; Dunn, Brian C. ; Turpin, Gregory C. ; Eyring, Edward M. ; Ernst, Richard D.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-i1611-ae4ccd1fc004c3b561f1d77661bf3ff850faf48f584451ee9a03d8fd7bdaa9e73</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2007</creationdate><topic>Alkadienes - chemistry</topic><topic>Anisotropy</topic><topic>Carbon Isotopes</topic><topic>chemical shift tensors</topic><topic>Ligands</topic><topic>Magnetic Resonance Spectroscopy - methods</topic><topic>metal diene complexes</topic><topic>Metals, Heavy - chemistry</topic><topic>Molybdenum - chemistry</topic><topic>Norbornanes - chemistry</topic><topic>Organometallic Compounds - chemistry</topic><topic>Palladium - chemistry</topic><topic>Platinum - chemistry</topic><topic>Quantum Theory</topic><topic>Ruthenium - chemistry</topic><topic>solid-state NMR</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ma, Zhiru</creatorcontrib><creatorcontrib>Facelli, Julio C.</creatorcontrib><creatorcontrib>Pugmire, Ronald J.</creatorcontrib><creatorcontrib>Dunn, Brian C.</creatorcontrib><creatorcontrib>Turpin, Gregory C.</creatorcontrib><creatorcontrib>Eyring, Edward M.</creatorcontrib><creatorcontrib>Ernst, Richard D.</creatorcontrib><collection>Istex</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</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>Magnetic resonance in chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ma, Zhiru</au><au>Facelli, Julio C.</au><au>Pugmire, Ronald J.</au><au>Dunn, Brian C.</au><au>Turpin, Gregory C.</au><au>Eyring, Edward M.</au><au>Ernst, Richard D.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Solid-state 13C NMR and quantum chemical investigation of metal diene complexes</atitle><jtitle>Magnetic resonance in chemistry</jtitle><addtitle>Magn. 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The calculations, performed using the GIAO method and the LanDZ pseudopotential basis set, show good agreement with the experiments, and were used to establish definite evidence for the existence of a Cl‐bridge structure in the bicyclo[2.2.1]hepta‐2,5‐diene (BCHD)dichlororuthenium(II) polymer. Copyright © 2007 John Wiley & Sons, Ltd.</abstract><cop>Chichester, UK</cop><pub>John Wiley & Sons, Ltd</pub><pmid>17394221</pmid><doi>10.1002/mrc.1981</doi><tpages>8</tpages></addata></record> |
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| source | Wiley-Blackwell Journals; MEDLINE |
| subjects | Alkadienes - chemistry Anisotropy Carbon Isotopes chemical shift tensors Ligands Magnetic Resonance Spectroscopy - methods metal diene complexes Metals, Heavy - chemistry Molybdenum - chemistry Norbornanes - chemistry Organometallic Compounds - chemistry Palladium - chemistry Platinum - chemistry Quantum Theory Ruthenium - chemistry solid-state NMR |
| title | Solid-state 13C NMR and quantum chemical investigation of metal diene complexes |
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