Theoretical Study of the Magnetic Behavior of Ferric Wheels
Calculations of exchange coupling constants (J) based on density functional theory for eight complete, nonmodeled ferric wheels have been performed, and a comparison with the values obtained from magnetic susceptibility data is presented. The calculated J values obtained with a generalized‐gradient...
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| Veröffentlicht in: | Chemphyschem 2005-06, Vol.6 (6), p.1094-1099 |
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| creator | Ruiz, Eliseo Alvarez, Santiago |
| description | Calculations of exchange coupling constants (J) based on density functional theory for eight complete, nonmodeled ferric wheels have been performed, and a comparison with the values obtained from magnetic susceptibility data is presented. The calculated J values obtained with a generalized‐gradient approximation (GGA) functional are in good agreement with the experiment probably because the inclusion of pseudopotentials partially compensates the overestimation of the spin delocalization. The magnetostructural correlation obtained shows a strong dependence of the exchange coupling on both the FeOFe bond angle and the FeO bond distance. This correlation holds for both the ferric wheels and the alkoxo‐bridged FeIII dinuclear complexes reported in the literature.
Ferric wheels: A theoretical study has been carried out to obtain the exchange coupling constants of eight ferric wheels. The graphic shows the magnetostructural correlation for such complexes, with the FeOFe angle and the FeO bond distance, in comparison with the results for dinuclear alkoxo‐bridged FeIII complexes. |
| doi_str_mv | 10.1002/cphc.200400477 |
| format | Article |
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Ferric wheels: A theoretical study has been carried out to obtain the exchange coupling constants of eight ferric wheels. The graphic shows the magnetostructural correlation for such complexes, with the FeOFe angle and the FeO bond distance, in comparison with the results for dinuclear alkoxo‐bridged FeIII complexes.</description><identifier>ISSN: 1439-4235</identifier><identifier>EISSN: 1439-7641</identifier><identifier>DOI: 10.1002/cphc.200400477</identifier><identifier>PMID: 15937893</identifier><language>eng</language><publisher>Weinheim: WILEY-VCH Verlag</publisher><subject>Atomic and molecular clusters ; Atomic and molecular physics ; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) ; Condensed matter: electronic structure, electrical, magnetic, and optical properties ; density functional calculations ; Density-functional theory ; Electron states ; Electronic and magnetic properties of clusters ; Electronic structure of atoms, molecules and their ions: theory ; Exact sciences and technology ; exchange coupling ; ferric wheels ; magnetic properties ; Magnetic properties and materials ; Methods of electronic structure calculations ; Molecular magnets ; Physics ; Studies of special atoms, molecules and their ions; clusters ; Studies of specific magnetic materials ; transition metals</subject><ispartof>Chemphyschem, 2005-06, Vol.6 (6), p.1094-1099</ispartof><rights>Copyright © 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim</rights><rights>2006 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c4117-a36b33db32932575a3053a03462cac668e78c4522aac673e273e8dc5760831a23</citedby><cites>FETCH-LOGICAL-c4117-a36b33db32932575a3053a03462cac668e78c4522aac673e273e8dc5760831a23</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fcphc.200400477$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fcphc.200400477$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,780,784,1416,27922,27923,45572,45573</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=16863195$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/15937893$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Ruiz, Eliseo</creatorcontrib><creatorcontrib>Alvarez, Santiago</creatorcontrib><title>Theoretical Study of the Magnetic Behavior of Ferric Wheels</title><title>Chemphyschem</title><addtitle>ChemPhysChem</addtitle><description>Calculations of exchange coupling constants (J) based on density functional theory for eight complete, nonmodeled ferric wheels have been performed, and a comparison with the values obtained from magnetic susceptibility data is presented. The calculated J values obtained with a generalized‐gradient approximation (GGA) functional are in good agreement with the experiment probably because the inclusion of pseudopotentials partially compensates the overestimation of the spin delocalization. The magnetostructural correlation obtained shows a strong dependence of the exchange coupling on both the FeOFe bond angle and the FeO bond distance. This correlation holds for both the ferric wheels and the alkoxo‐bridged FeIII dinuclear complexes reported in the literature.
Ferric wheels: A theoretical study has been carried out to obtain the exchange coupling constants of eight ferric wheels. The graphic shows the magnetostructural correlation for such complexes, with the FeOFe angle and the FeO bond distance, in comparison with the results for dinuclear alkoxo‐bridged FeIII complexes.</description><subject>Atomic and molecular clusters</subject><subject>Atomic and molecular physics</subject><subject>Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)</subject><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>density functional calculations</subject><subject>Density-functional theory</subject><subject>Electron states</subject><subject>Electronic and magnetic properties of clusters</subject><subject>Electronic structure of atoms, molecules and their ions: theory</subject><subject>Exact sciences and technology</subject><subject>exchange coupling</subject><subject>ferric wheels</subject><subject>magnetic properties</subject><subject>Magnetic properties and materials</subject><subject>Methods of electronic structure calculations</subject><subject>Molecular magnets</subject><subject>Physics</subject><subject>Studies of special atoms, molecules and their ions; clusters</subject><subject>Studies of specific magnetic materials</subject><subject>transition metals</subject><issn>1439-4235</issn><issn>1439-7641</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2005</creationdate><recordtype>article</recordtype><recordid>eNqFkE1PAyEQhonR-FG9ejR70dtWYBbYjSdbbWviV2JNj4TSqbu67VbYqv330nSj3kyYwAzPOzAvIceMthml_NwuctvmlCZhKbVF9lkCWaxkwrabc8JB7JED718ppSlVbJfsMZGBSjPYJxfDHCuHdWFNGT3Vy8kqqqZRnWN0Z17m63rUwdx8FJVbX_TQuVAa5YilPyQ7U1N6PGr2FnnuXQ-7g_j2oX_TvbyNbcKYig3IMcBkDDwDLpQwQAUYConk1lgpU1SpTQTnJmQKkIdIJ1YoSVNghkOLnG36Llz1vkRf61nhLZalmWO19FqqDMLANIDtDWhd5b3DqV64YmbcSjOq13bptV36x64gOGk6L8cznPzijT8BOG0A44NDU2fmtvC_nEwlsEwELttwn0WJq3-e1d3HQffvJ-KNtvA1fv1ojXsLk4ESenTf11fiMZWdTOgEvgE8X5AG</recordid><startdate>20050613</startdate><enddate>20050613</enddate><creator>Ruiz, Eliseo</creator><creator>Alvarez, Santiago</creator><general>WILEY-VCH Verlag</general><general>WILEY‐VCH Verlag</general><general>Wiley</general><scope>BSCLL</scope><scope>IQODW</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20050613</creationdate><title>Theoretical Study of the Magnetic Behavior of Ferric Wheels</title><author>Ruiz, Eliseo ; Alvarez, Santiago</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c4117-a36b33db32932575a3053a03462cac668e78c4522aac673e273e8dc5760831a23</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2005</creationdate><topic>Atomic and molecular clusters</topic><topic>Atomic and molecular physics</topic><topic>Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)</topic><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>density functional calculations</topic><topic>Density-functional theory</topic><topic>Electron states</topic><topic>Electronic and magnetic properties of clusters</topic><topic>Electronic structure of atoms, molecules and their ions: theory</topic><topic>Exact sciences and technology</topic><topic>exchange coupling</topic><topic>ferric wheels</topic><topic>magnetic properties</topic><topic>Magnetic properties and materials</topic><topic>Methods of electronic structure calculations</topic><topic>Molecular magnets</topic><topic>Physics</topic><topic>Studies of special atoms, molecules and their ions; clusters</topic><topic>Studies of specific magnetic materials</topic><topic>transition metals</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ruiz, Eliseo</creatorcontrib><creatorcontrib>Alvarez, Santiago</creatorcontrib><collection>Istex</collection><collection>Pascal-Francis</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Chemphyschem</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ruiz, Eliseo</au><au>Alvarez, Santiago</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical Study of the Magnetic Behavior of Ferric Wheels</atitle><jtitle>Chemphyschem</jtitle><addtitle>ChemPhysChem</addtitle><date>2005-06-13</date><risdate>2005</risdate><volume>6</volume><issue>6</issue><spage>1094</spage><epage>1099</epage><pages>1094-1099</pages><issn>1439-4235</issn><eissn>1439-7641</eissn><abstract>Calculations of exchange coupling constants (J) based on density functional theory for eight complete, nonmodeled ferric wheels have been performed, and a comparison with the values obtained from magnetic susceptibility data is presented. The calculated J values obtained with a generalized‐gradient approximation (GGA) functional are in good agreement with the experiment probably because the inclusion of pseudopotentials partially compensates the overestimation of the spin delocalization. The magnetostructural correlation obtained shows a strong dependence of the exchange coupling on both the FeOFe bond angle and the FeO bond distance. This correlation holds for both the ferric wheels and the alkoxo‐bridged FeIII dinuclear complexes reported in the literature.
Ferric wheels: A theoretical study has been carried out to obtain the exchange coupling constants of eight ferric wheels. The graphic shows the magnetostructural correlation for such complexes, with the FeOFe angle and the FeO bond distance, in comparison with the results for dinuclear alkoxo‐bridged FeIII complexes.</abstract><cop>Weinheim</cop><pub>WILEY-VCH Verlag</pub><pmid>15937893</pmid><doi>10.1002/cphc.200400477</doi><tpages>6</tpages></addata></record> |
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| subjects | Atomic and molecular clusters Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Condensed matter: electronic structure, electrical, magnetic, and optical properties density functional calculations Density-functional theory Electron states Electronic and magnetic properties of clusters Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology exchange coupling ferric wheels magnetic properties Magnetic properties and materials Methods of electronic structure calculations Molecular magnets Physics Studies of special atoms, molecules and their ions clusters Studies of specific magnetic materials transition metals |
| title | Theoretical Study of the Magnetic Behavior of Ferric Wheels |
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