Analysis of anisotropic effects in trinuclear metal carbonyl compounds by visualization of through-space NMR shielding
Through-space NMR shieldings were calculated for trinuclear metal-carbonyl compounds [M 3 (CO) 12 ] (M = Fe, Ru, Os), employing the nucleus-independent chemical shift approach. The through-space shieldings were visualized as a contour plot of iso-chemical shielding surfaces, and were applied to quan...
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| Veröffentlicht in: | Journal of molecular modeling 2010-08, Vol.16 (8), p.1415-1420 |
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| container_title | Journal of molecular modeling |
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| creator | de Araujo, Martha T. Chacon, Eluzir P. de M. Carneiro, José W. Koch, Andreas Kleinpeter, Erich |
| description | Through-space NMR shieldings were calculated for trinuclear metal-carbonyl compounds [M
3
(CO)
12
] (M = Fe, Ru, Os), employing the nucleus-independent chemical shift approach. The through-space shieldings were visualized as a contour plot of iso-chemical shielding surfaces, and were applied to quantify the overall anisotropic effect of the carbonyl groups, as well as to identify the influence of the transition metal on the scopes of the corresponding anisotropy cones. The shielding surfaces show that the anisotropic effect of the carbonyl groups at equatorial positions changes depending on the metal. This effect was associated with π–backdonation from the metal to the carbonyl groups in that position, in agreement with geometric data as well as calculated NMR parameters. Therefore, visualization of the through-space NMR shieldings of trinuclear metal-carbonyl compounds of group 8 is able to reflect the distinct arrangements of the carbonyl groups in these organometallic compounds. |
| doi_str_mv | 10.1007/s00894-010-0662-3 |
| format | Article |
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3
(CO)
12
] (M = Fe, Ru, Os), employing the nucleus-independent chemical shift approach. The through-space shieldings were visualized as a contour plot of iso-chemical shielding surfaces, and were applied to quantify the overall anisotropic effect of the carbonyl groups, as well as to identify the influence of the transition metal on the scopes of the corresponding anisotropy cones. The shielding surfaces show that the anisotropic effect of the carbonyl groups at equatorial positions changes depending on the metal. This effect was associated with π–backdonation from the metal to the carbonyl groups in that position, in agreement with geometric data as well as calculated NMR parameters. Therefore, visualization of the through-space NMR shieldings of trinuclear metal-carbonyl compounds of group 8 is able to reflect the distinct arrangements of the carbonyl groups in these organometallic compounds.</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-010-0662-3</identifier><identifier>PMID: 20162311</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer-Verlag</publisher><subject>Anisotropy ; Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Magnetic Resonance Spectroscopy ; Models, Molecular ; Molecular Medicine ; Organometallic Compounds - chemistry ; Original Paper ; Surface Properties ; Theoretical and Computational Chemistry</subject><ispartof>Journal of molecular modeling, 2010-08, Vol.16 (8), p.1415-1420</ispartof><rights>Springer-Verlag 2010</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c343t-1166701bda4295669e8564d6ac48d0bac879815021a113dcfd76c306226fda323</citedby><cites>FETCH-LOGICAL-c343t-1166701bda4295669e8564d6ac48d0bac879815021a113dcfd76c306226fda323</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s00894-010-0662-3$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00894-010-0662-3$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27923,27924,41487,42556,51318</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/20162311$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>de Araujo, Martha T.</creatorcontrib><creatorcontrib>Chacon, Eluzir P.</creatorcontrib><creatorcontrib>de M. Carneiro, José W.</creatorcontrib><creatorcontrib>Koch, Andreas</creatorcontrib><creatorcontrib>Kleinpeter, Erich</creatorcontrib><title>Analysis of anisotropic effects in trinuclear metal carbonyl compounds by visualization of through-space NMR shielding</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><addtitle>J Mol Model</addtitle><description>Through-space NMR shieldings were calculated for trinuclear metal-carbonyl compounds [M
3
(CO)
12
] (M = Fe, Ru, Os), employing the nucleus-independent chemical shift approach. The through-space shieldings were visualized as a contour plot of iso-chemical shielding surfaces, and were applied to quantify the overall anisotropic effect of the carbonyl groups, as well as to identify the influence of the transition metal on the scopes of the corresponding anisotropy cones. The shielding surfaces show that the anisotropic effect of the carbonyl groups at equatorial positions changes depending on the metal. This effect was associated with π–backdonation from the metal to the carbonyl groups in that position, in agreement with geometric data as well as calculated NMR parameters. Therefore, visualization of the through-space NMR shieldings of trinuclear metal-carbonyl compounds of group 8 is able to reflect the distinct arrangements of the carbonyl groups in these organometallic compounds.</description><subject>Anisotropy</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>Magnetic Resonance Spectroscopy</subject><subject>Models, Molecular</subject><subject>Molecular Medicine</subject><subject>Organometallic Compounds - chemistry</subject><subject>Original Paper</subject><subject>Surface Properties</subject><subject>Theoretical and Computational Chemistry</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2010</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp9kEtr3DAQx0VJaZY0H6CXoltPbkYPy_YxhCYN5AGlPQtZkncVbMnV2IHtp6-WTXLMaQb-j2F-hHxh8J0BNBcI0HayAgYVKMUr8YFsoJNtVQMXJ2TDVFF4J-GUnCM-AQDjtao5_0ROOTDFBWMb8nwZzbjHgDQN1MSAaclpDpb6YfB2QRoiXXKIqx29yXTyixmpNblPcV-WNM1pjQ5pv6fPAVczhn9mCSke6pZdTut2V-FsrKcP978o7oIfXYjbz-TjYEb05y_zjPy5_vH76md193hze3V5V1khxVIxplQDrHdG8q5WqvNtraRTxsrWQW9s23QtKw8zw5hwdnCNsgIU52pwRnBxRr4de-ec_q4eFz0FtH4cTfRpRd3IwlCWW8XJjk6bE2L2g55zmEzeawb6AFwfgesCXB-A60Pm60v72k_evSVe8RYDPxqwSHHrs35Kay7E8Z3W__vgjEc</recordid><startdate>20100801</startdate><enddate>20100801</enddate><creator>de Araujo, Martha T.</creator><creator>Chacon, Eluzir P.</creator><creator>de M. Carneiro, José W.</creator><creator>Koch, Andreas</creator><creator>Kleinpeter, Erich</creator><general>Springer-Verlag</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20100801</creationdate><title>Analysis of anisotropic effects in trinuclear metal carbonyl compounds by visualization of through-space NMR shielding</title><author>de Araujo, Martha T. ; Chacon, Eluzir P. ; de M. Carneiro, José W. ; Koch, Andreas ; Kleinpeter, Erich</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c343t-1166701bda4295669e8564d6ac48d0bac879815021a113dcfd76c306226fda323</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2010</creationdate><topic>Anisotropy</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>Magnetic Resonance Spectroscopy</topic><topic>Models, Molecular</topic><topic>Molecular Medicine</topic><topic>Organometallic Compounds - chemistry</topic><topic>Original Paper</topic><topic>Surface Properties</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>de Araujo, Martha T.</creatorcontrib><creatorcontrib>Chacon, Eluzir P.</creatorcontrib><creatorcontrib>de M. Carneiro, José W.</creatorcontrib><creatorcontrib>Koch, Andreas</creatorcontrib><creatorcontrib>Kleinpeter, Erich</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>de Araujo, Martha T.</au><au>Chacon, Eluzir P.</au><au>de M. Carneiro, José W.</au><au>Koch, Andreas</au><au>Kleinpeter, Erich</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Analysis of anisotropic effects in trinuclear metal carbonyl compounds by visualization of through-space NMR shielding</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><addtitle>J Mol Model</addtitle><date>2010-08-01</date><risdate>2010</risdate><volume>16</volume><issue>8</issue><spage>1415</spage><epage>1420</epage><pages>1415-1420</pages><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>Through-space NMR shieldings were calculated for trinuclear metal-carbonyl compounds [M
3
(CO)
12
] (M = Fe, Ru, Os), employing the nucleus-independent chemical shift approach. The through-space shieldings were visualized as a contour plot of iso-chemical shielding surfaces, and were applied to quantify the overall anisotropic effect of the carbonyl groups, as well as to identify the influence of the transition metal on the scopes of the corresponding anisotropy cones. The shielding surfaces show that the anisotropic effect of the carbonyl groups at equatorial positions changes depending on the metal. This effect was associated with π–backdonation from the metal to the carbonyl groups in that position, in agreement with geometric data as well as calculated NMR parameters. Therefore, visualization of the through-space NMR shieldings of trinuclear metal-carbonyl compounds of group 8 is able to reflect the distinct arrangements of the carbonyl groups in these organometallic compounds.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer-Verlag</pub><pmid>20162311</pmid><doi>10.1007/s00894-010-0662-3</doi><tpages>6</tpages></addata></record> |
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| subjects | Anisotropy Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Magnetic Resonance Spectroscopy Models, Molecular Molecular Medicine Organometallic Compounds - chemistry Original Paper Surface Properties Theoretical and Computational Chemistry |
| title | Analysis of anisotropic effects in trinuclear metal carbonyl compounds by visualization of through-space NMR shielding |
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