A pictorial MO description of Buckminsterfullerene and its interactions with transition metal fragments
Identifieur interne : 000298 ( Istex/Corpus ); précédent : 000297; suivant : 000299A pictorial MO description of Buckminsterfullerene and its interactions with transition metal fragments
Auteurs : José A. L Pez ; Carlo MealliSource :
- Journal of Organometallic Chemistry [ 0022-328X ] ; 1993.
Abstract
The highly delocalized distribution of the MOs in C60 has been analyzed with the aid of extended Hückel calculations and their graphic representations. Symmetry and perturbation theory arguments rationalize the MO correlations in terms of the implosion of 12 C5 rings distributed at the vertices of an expanded icosahedron. In particular, two distinguishable σ and π C60 subsets are each split into 30 filled and 30 empty MOs belonging to the same species under Ih symmetry. As a major difference, whereas 30 new CC σ bonds add to the 60 pre-existing C5 endocyclic bonds, some partial π bonding at the 6:6 edges of C60 occurs at the expense of π bonding at the 5:6 edges. This point has been clarified by referring to the electronic structure of the simpler molecule [5]-radialene which typifies the MO response to the idea of π resonance. An overview at the CC bonding/ antibonding roles in all of the π MOs simplifies understanding their possible interactions with the frontier MOs of typical transition metal fragments. The model complexes considered involve the η2-coordination of the C2ν fragment (PH3)2Pt to C60 in 6:1, 2:1 and 1:1 ratios. The MO analysis highlights the electronic causes of the deformation from sphericity of C60 when a metal is attached to one or more 6:6 edge. Attempts to explore alternative, but as yet unsynthesized coordination modes have also been made.
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DOI: 10.1016/0022-328X(94)88168-5
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Nardi 39, 50132 Firenze Italy</mods:affiliation></affiliation></author><author><name sortKey="Mealli, Carlo" sort="Mealli, Carlo" uniqKey="Mealli C" first="Carlo" last="Mealli">Carlo Mealli</name><affiliation><mods:affiliation>Istituto per lo Studio delta Stereochimica ed Energetica dei Composti di Coordinazione (ISSECC, CNR), Via J. 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Symmetry and perturbation theory arguments rationalize the MO correlations in terms of the implosion of 12 C5 rings distributed at the vertices of an expanded icosahedron. In particular, two distinguishable σ and π C60 subsets are each split into 30 filled and 30 empty MOs belonging to the same species under Ih symmetry. As a major difference, whereas 30 new CC σ bonds add to the 60 pre-existing C5 endocyclic bonds, some partial π bonding at the 6:6 edges of C60 occurs at the expense of π bonding at the 5:6 edges. This point has been clarified by referring to the electronic structure of the simpler molecule [5]-radialene which typifies the MO response to the idea of π resonance. An overview at the CC bonding/ antibonding roles in all of the π MOs simplifies understanding their possible interactions with the frontier MOs of typical transition metal fragments. The model complexes considered involve the η2-coordination of the C2ν fragment (PH3)2Pt to C60 in 6:1, 2:1 and 1:1 ratios. The MO analysis highlights the electronic causes of the deformation from sphericity of C60 when a metal is attached to one or more 6:6 edge. Attempts to explore alternative, but as yet unsynthesized coordination modes have also been made.</div></front></TEI><istex><corpusName>elsevier</corpusName><author><json:item><name>José A. López</name><affiliations><json:string>Istituto per lo Studio delta Stereochimica ed Energetica dei Composti di Coordinazione (ISSECC, CNR), Via J. Nardi 39, 50132 Firenze Italy</json:string></affiliations></json:item><json:item><name>Carlo Mealli</name><affiliations><json:string>Istituto per lo Studio delta Stereochimica ed Energetica dei Composti di Coordinazione (ISSECC, CNR), Via J. Nardi 39, 50132 Firenze Italy</json:string></affiliations></json:item></author><subject><json:item><lang><json:string>eng</json:string></lang><value>Fullerene</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>Metal complex</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>EHMO calculations</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>Qualitative MO theory</value></json:item></subject><language><json:string>eng</json:string></language><abstract>The highly delocalized distribution of the MOs in C60 has been analyzed with the aid of extended Hückel calculations and their graphic representations. Symmetry and perturbation theory arguments rationalize the MO correlations in terms of the implosion of 12 C5 rings distributed at the vertices of an expanded icosahedron. In particular, two distinguishable σ and π C60 subsets are each split into 30 filled and 30 empty MOs belonging to the same species under Ih symmetry. As a major difference, whereas 30 new CC σ bonds add to the 60 pre-existing C5 endocyclic bonds, some partial π bonding at the 6:6 edges of C60 occurs at the expense of π bonding at the 5:6 edges. This point has been clarified by referring to the electronic structure of the simpler molecule [5]-radialene which typifies the MO response to the idea of π resonance. An overview at the CC bonding/ antibonding roles in all of the π MOs simplifies understanding their possible interactions with the frontier MOs of typical transition metal fragments. The model complexes considered involve the η2-coordination of the C2ν fragment (PH3)2Pt to C60 in 6:1, 2:1 and 1:1 ratios. The MO analysis highlights the electronic causes of the deformation from sphericity of C60 when a metal is attached to one or more 6:6 edge. 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Nardi 39, 50132 Firenze Italy</affiliation></author><author><persName><forename type="first">Carlo</forename><surname>Mealli</surname></persName><affiliation>Istituto per lo Studio delta Stereochimica ed Energetica dei Composti di Coordinazione (ISSECC, CNR), Via J. Nardi 39, 50132 Firenze Italy</affiliation></author></analytic><monogr><title level="j">Journal of Organometallic Chemistry</title><title level="j" type="abbrev">JOM</title><idno type="pISSN">0022-328X</idno><idno type="PII">S0022-328X(00)X1186-2</idno><imprint><publisher>ELSEVIER</publisher><date type="published" when="1993"></date><biblScope unit="volume">478</biblScope><biblScope unit="issue">1–2</biblScope><biblScope unit="page" from="161">161</biblScope><biblScope unit="page" to="171">171</biblScope></imprint></monogr><idno type="istex">ECE5428DBD16782AEFD1F18B309E18EF19CFB6BA</idno><idno type="DOI">10.1016/0022-328X(94)88168-5</idno><idno type="PII">0022-328X(94)88168-5</idno></biblStruct></sourceDesc></fileDesc><profileDesc><creation><date>1994</date></creation><langUsage><language ident="en">en</language></langUsage><abstract xml:lang="en"><p>The highly delocalized distribution of the MOs in C60 has been analyzed with the aid of extended Hückel calculations and their graphic representations. Symmetry and perturbation theory arguments rationalize the MO correlations in terms of the implosion of 12 C5 rings distributed at the vertices of an expanded icosahedron. In particular, two distinguishable σ and π C60 subsets are each split into 30 filled and 30 empty MOs belonging to the same species under Ih symmetry. As a major difference, whereas 30 new CC σ bonds add to the 60 pre-existing C5 endocyclic bonds, some partial π bonding at the 6:6 edges of C60 occurs at the expense of π bonding at the 5:6 edges. This point has been clarified by referring to the electronic structure of the simpler molecule [5]-radialene which typifies the MO response to the idea of π resonance. An overview at the CC bonding/ antibonding roles in all of the π MOs simplifies understanding their possible interactions with the frontier MOs of typical transition metal fragments. The model complexes considered involve the η2-coordination of the C2ν fragment (PH3)2Pt to C60 in 6:1, 2:1 and 1:1 ratios. The MO analysis highlights the electronic causes of the deformation from sphericity of C60 when a metal is attached to one or more 6:6 edge. Attempts to explore alternative, but as yet unsynthesized coordination modes have also been made.</p></abstract><textClass><keywords scheme="keyword"><list><head>Keywords</head><item><term>Fullerene</term></item><item><term>Metal complex</term></item><item><term>EHMO calculations</term></item><item><term>Qualitative MO theory</term></item></list></keywords></textClass></profileDesc><revisionDesc><change when="1993-11-08">Received</change><change when="1993">Published</change></revisionDesc></teiHeader></istex:fulltextTEI></fulltext><metadata><istex:metadataXml wicri:clean="Elsevier, elements deleted: tail"><istex:xmlDeclaration>version="1.0" encoding="utf-8"</istex:xmlDeclaration><istex:docType PUBLIC="-//ES//DTD journal article DTD version 4.5.2//EN//XML" URI="art452.dtd" name="istex:docType"></istex:docType><istex:document><converted-article version="4.5.2" docsubtype="fla"><item-info><jid>JOM</jid><aid>94881685</aid><ce:pii>0022-328X(94)88168-5</ce:pii><ce:doi>10.1016/0022-328X(94)88168-5</ce:doi><ce:copyright type="unknown" year="1994"></ce:copyright></item-info><head><ce:title>A pictorial MO description of Buckminsterfullerene and its interactions with transition metal fragments</ce:title><ce:author-group><ce:author><ce:given-name>José A.</ce:given-name><ce:surname>López</ce:surname></ce:author><ce:author><ce:given-name>Carlo</ce:given-name><ce:surname>Mealli</ce:surname></ce:author><ce:affiliation><ce:textfn>Istituto per lo Studio delta Stereochimica ed Energetica dei Composti di Coordinazione (ISSECC, CNR), Via J. Nardi 39, 50132 Firenze Italy</ce:textfn></ce:affiliation></ce:author-group><ce:date-received day="8" month="11" year="1993"></ce:date-received><ce:abstract><ce:section-title>Abstract</ce:section-title><ce:abstract-sec><ce:simple-para>The highly delocalized distribution of the MOs in C<ce:inf>60</ce:inf> has been analyzed with the aid of extended Hückel calculations and their graphic representations. Symmetry and perturbation theory arguments rationalize the MO correlations in terms of the <ce:italic>implosion</ce:italic> of 12 C<ce:inf>5</ce:inf> rings distributed at the vertices of an expanded icosahedron. In particular, two distinguishable σ and π C<ce:inf>60</ce:inf> subsets are each split into 30 filled and 30 empty MOs belonging to the same species under <ce:italic>I<ce:inf>h</ce:inf></ce:italic> symmetry. As a major difference, whereas 30 new CC σ bonds add to the 60 pre-existing C<ce:inf>5</ce:inf> endocyclic bonds, some partial π bonding at the 6:6 edges of C<ce:inf>60</ce:inf> occurs at the expense of π bonding at the 5:6 edges. This point has been clarified by referring to the electronic structure of the simpler molecule [5]-radialene which typifies the MO response to the idea of π resonance. An overview at the CC bonding/ antibonding roles in all of the π MOs simplifies understanding their possible interactions with the frontier MOs of typical transition metal fragments. The model complexes considered involve the η<ce:inf>2</ce:inf>-coordination of the C<ce:inf>2ν</ce:inf> fragment (PH<ce:inf>3</ce:inf>)<ce:inf>2</ce:inf>Pt to C<ce:inf>60</ce:inf> in 6:1, 2:1 and 1:1 ratios. The MO analysis highlights the electronic causes of the deformation from sphericity of C<ce:inf>60</ce:inf> when a metal is attached to one or more 6:6 edge. Attempts to explore alternative, but as yet unsynthesized coordination modes have also been made.</ce:simple-para></ce:abstract-sec></ce:abstract><ce:keywords><ce:section-title>Keywords</ce:section-title><ce:keyword><ce:text>Fullerene</ce:text></ce:keyword><ce:keyword><ce:text>Metal complex</ce:text></ce:keyword><ce:keyword><ce:text>EHMO calculations</ce:text></ce:keyword><ce:keyword><ce:text>Qualitative MO theory</ce:text></ce:keyword></ce:keywords></head></converted-article></istex:document></istex:metadataXml><mods version="3.6"><titleInfo><title>A pictorial MO description of Buckminsterfullerene and its interactions with transition metal fragments</title></titleInfo><titleInfo type="alternative" contentType="CDATA"><title>A pictorial MO description of Buckminsterfullerene and its interactions with transition metal fragments</title></titleInfo><name type="personal"><namePart type="given">José A.</namePart><namePart type="family">López</namePart><affiliation>Istituto per lo Studio delta Stereochimica ed Energetica dei Composti di Coordinazione (ISSECC, CNR), Via J. Nardi 39, 50132 Firenze Italy</affiliation><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Carlo</namePart><namePart type="family">Mealli</namePart><affiliation>Istituto per lo Studio delta Stereochimica ed Energetica dei Composti di Coordinazione (ISSECC, CNR), Via J. Nardi 39, 50132 Firenze Italy</affiliation><role><roleTerm type="text">author</roleTerm></role></name><typeOfResource>text</typeOfResource><genre type="research-article" displayLabel="Full-length article"></genre><originInfo><publisher>ELSEVIER</publisher><dateIssued encoding="w3cdtf">1993</dateIssued><dateCaptured encoding="w3cdtf">1993-11-08</dateCaptured><copyrightDate encoding="w3cdtf">1994</copyrightDate></originInfo><language><languageTerm type="code" authority="iso639-2b">eng</languageTerm><languageTerm type="code" authority="rfc3066">en</languageTerm></language><physicalDescription><internetMediaType>text/html</internetMediaType></physicalDescription><abstract lang="en">The highly delocalized distribution of the MOs in C60 has been analyzed with the aid of extended Hückel calculations and their graphic representations. Symmetry and perturbation theory arguments rationalize the MO correlations in terms of the implosion of 12 C5 rings distributed at the vertices of an expanded icosahedron. In particular, two distinguishable σ and π C60 subsets are each split into 30 filled and 30 empty MOs belonging to the same species under Ih symmetry. As a major difference, whereas 30 new CC σ bonds add to the 60 pre-existing C5 endocyclic bonds, some partial π bonding at the 6:6 edges of C60 occurs at the expense of π bonding at the 5:6 edges. This point has been clarified by referring to the electronic structure of the simpler molecule [5]-radialene which typifies the MO response to the idea of π resonance. An overview at the CC bonding/ antibonding roles in all of the π MOs simplifies understanding their possible interactions with the frontier MOs of typical transition metal fragments. The model complexes considered involve the η2-coordination of the C2ν fragment (PH3)2Pt to C60 in 6:1, 2:1 and 1:1 ratios. The MO analysis highlights the electronic causes of the deformation from sphericity of C60 when a metal is attached to one or more 6:6 edge. Attempts to explore alternative, but as yet unsynthesized coordination modes have also been made.</abstract><subject><genre>Keywords</genre><topic>Fullerene</topic><topic>Metal complex</topic><topic>EHMO calculations</topic><topic>Qualitative MO theory</topic></subject><relatedItem type="host"><titleInfo><title>Journal of Organometallic Chemistry</title></titleInfo><titleInfo type="abbreviated"><title>JOM</title></titleInfo><genre type="Journal">journal</genre><originInfo><dateIssued encoding="w3cdtf">19940920</dateIssued></originInfo><identifier type="ISSN">0022-328X</identifier><identifier type="PII">S0022-328X(00)X1186-2</identifier><part><date>19940920</date><detail type="volume"><number>478</number><caption>vol.</caption></detail><detail type="issue"><number>1–2</number><caption>no.</caption></detail><extent unit="issue pages"><start>1</start><end>222</end></extent><extent unit="pages"><start>161</start><end>171</end></extent></part></relatedItem><identifier type="istex">ECE5428DBD16782AEFD1F18B309E18EF19CFB6BA</identifier><identifier type="DOI">10.1016/0022-328X(94)88168-5</identifier><identifier type="PII">0022-328X(94)88168-5</identifier><recordInfo><recordContentSource>ELSEVIER</recordContentSource></recordInfo></mods></metadata><enrichments><istex:catWosTEI uri="https://api.istex.fr/document/ECE5428DBD16782AEFD1F18B309E18EF19CFB6BA/enrichments/catWos"><teiHeader><profileDesc><textClass><classCode scheme="WOS">CHEMISTRY, INORGANIC & NUCLEAR</classCode><classCode scheme="WOS">CHEMISTRY, ORGANIC</classCode></textClass></profileDesc></teiHeader></istex:catWosTEI></enrichments></istex></record>Pour manipuler ce document sous Unix (Dilib)
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