An Analysis of Topological Ring-Currents and their Use in Assessing the Annulene-Within-an-Annulene Model for Super-Ring Conjugated Systems
The Huckel-London-Pople-McWeeny approach to calculating ring currents in conjugated systems is considered in detail, especially the 'topological' variant of this formalism, particularly emphasised during the last five years. A step-by-step account is given of how these calculations are eff...
Gespeichert in:
| Veröffentlicht in: | Croatica Chemica Acta 2013-12, Vol.86 (4), p.387-406 |
|---|---|
| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 406 |
|---|---|
| container_issue | 4 |
| container_start_page | 387 |
| container_title | Croatica Chemica Acta |
| container_volume | 86 |
| creator | Dickens, T. K. Mallion, R. B. |
| description | The Huckel-London-Pople-McWeeny approach to calculating ring currents in conjugated systems is considered in detail, especially the 'topological' variant of this formalism, particularly emphasised during the last five years. A step-by-step account is given of how these calculations are effected in practice, in such a way as to enable any interested reader to carry out these computations himself. The method is illustrated by using it to assess the applicability of the so-called 'Annulene-Within-an-Annulene (AWA) Rule' to 'super-ring' conjugated hydrocarbons--some in which the inner ring and outer perimeter are 'coupled', and others in which they are 'decoupled'. Compliance with the AWA model appears more probable in decoupled super-ring structures than in coupled ones. The Appendix touches on previous work involving Professor D. J. Klein, the honorand of this issue. (doi: 10.5562/cca2291) Keywords: topological ring-currents and bond-currents, graph theory, conjugated hydrocarbons, coupled and decoupled super-ring systems, annulene-within-an-annulene rule |
| doi_str_mv | 10.5562/cca2291 |
| format | Article |
| fullrecord | <record><control><sourceid>gale_hrcak</sourceid><recordid>TN_cdi_hrcak_primary_oai_hrcak_srce_hr_112761</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><galeid>A429735754</galeid><sourcerecordid>A429735754</sourcerecordid><originalsourceid>FETCH-LOGICAL-c363t-9ed63df83619a021f657b3d3815536805e9af905d6c86007de4cf3e538c02ce43</originalsourceid><addsrcrecordid>eNo9kcFq3DAQhkVJoZu09BUEOeSkVLIs2T4uS9IWEgpNQnsTqjTa1dYrbTT2YZ-hL10bJ2EOM_x88_MzQ8hnwa-V0tUX52xVdeIdWQkpa1aL5vcZWXEuBBO6lh_IOeKe80rVql2Rf-tE18n2J4xIc6CP-Zj7vI3O9vRnTFu2GUuBNCC1ydNhB7HQJwQapzVEQJyYWZ5M0thDAvYrDruYmE3sVaL32UNPQy70YTxCYbMx3eS0H7d2AE8fTjjAAT-S98H2CJ9e-gV5ur153Hxjdz--ft-s75iTWg6sA6-lD63UorO8EkGr5o_0shVKSd1yBZ0NHVdeu1Zz3nioXZCgZOt45aCWF4Qtvrvi7F9zLPFgy8lkG82iYHEwjUaIqtFi4i8X_ljy8wg4mH0ey3Q0NKLutO6UEDN1vVBb24OJKeShWDeVh0N0OUGIk76uq66RqlFzjKtlwZWMWCC8JRHczK80L6-U_wGmlZGO</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1496695111</pqid></control><display><type>article</type><title>An Analysis of Topological Ring-Currents and their Use in Assessing the Annulene-Within-an-Annulene Model for Super-Ring Conjugated Systems</title><source>DOAJ Directory of Open Access Journals</source><source>EZB-FREE-00999 freely available EZB journals</source><creator>Dickens, T. K. ; Mallion, R. B.</creator><creatorcontrib>Dickens, T. K. ; Mallion, R. B.</creatorcontrib><description>The Huckel-London-Pople-McWeeny approach to calculating ring currents in conjugated systems is considered in detail, especially the 'topological' variant of this formalism, particularly emphasised during the last five years. A step-by-step account is given of how these calculations are effected in practice, in such a way as to enable any interested reader to carry out these computations himself. The method is illustrated by using it to assess the applicability of the so-called 'Annulene-Within-an-Annulene (AWA) Rule' to 'super-ring' conjugated hydrocarbons--some in which the inner ring and outer perimeter are 'coupled', and others in which they are 'decoupled'. Compliance with the AWA model appears more probable in decoupled super-ring structures than in coupled ones. The Appendix touches on previous work involving Professor D. J. Klein, the honorand of this issue. (doi: 10.5562/cca2291) Keywords: topological ring-currents and bond-currents, graph theory, conjugated hydrocarbons, coupled and decoupled super-ring systems, annulene-within-an-annulene rule</description><identifier>ISSN: 0011-1643</identifier><identifier>EISSN: 1334-417X</identifier><identifier>DOI: 10.5562/cca2291</identifier><identifier>CODEN: CCACAA</identifier><language>eng</language><publisher>Zagreb: Croatica Chemica Acta</publisher><subject>Algebraic topology ; annulene-within-an-annulene rule ; Chemical bonds ; Computational mathematics ; conjugated hydrocarbons ; coupled and decoupled super-ring systems ; Graph theory ; Hydrocarbons ; Mathematical research ; Molecular chemistry ; Rings (Algebra) ; topological ring-currents and bond-currents ; Topology</subject><ispartof>Croatica Chemica Acta, 2013-12, Vol.86 (4), p.387-406</ispartof><rights>COPYRIGHT 2013 Croatica Chemica Acta</rights><rights>Copyright Croatica Chemica Acta, Croatian Chemical Society 2013</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c363t-9ed63df83619a021f657b3d3815536805e9af905d6c86007de4cf3e538c02ce43</citedby></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttps://hrcak.srce.hr/logo_broj/9220.jpg</thumbnail><link.rule.ids>230,314,780,784,864,885,27924,27925</link.rule.ids></links><search><creatorcontrib>Dickens, T. K.</creatorcontrib><creatorcontrib>Mallion, R. B.</creatorcontrib><title>An Analysis of Topological Ring-Currents and their Use in Assessing the Annulene-Within-an-Annulene Model for Super-Ring Conjugated Systems</title><title>Croatica Chemica Acta</title><description>The Huckel-London-Pople-McWeeny approach to calculating ring currents in conjugated systems is considered in detail, especially the 'topological' variant of this formalism, particularly emphasised during the last five years. A step-by-step account is given of how these calculations are effected in practice, in such a way as to enable any interested reader to carry out these computations himself. The method is illustrated by using it to assess the applicability of the so-called 'Annulene-Within-an-Annulene (AWA) Rule' to 'super-ring' conjugated hydrocarbons--some in which the inner ring and outer perimeter are 'coupled', and others in which they are 'decoupled'. Compliance with the AWA model appears more probable in decoupled super-ring structures than in coupled ones. The Appendix touches on previous work involving Professor D. J. Klein, the honorand of this issue. (doi: 10.5562/cca2291) Keywords: topological ring-currents and bond-currents, graph theory, conjugated hydrocarbons, coupled and decoupled super-ring systems, annulene-within-an-annulene rule</description><subject>Algebraic topology</subject><subject>annulene-within-an-annulene rule</subject><subject>Chemical bonds</subject><subject>Computational mathematics</subject><subject>conjugated hydrocarbons</subject><subject>coupled and decoupled super-ring systems</subject><subject>Graph theory</subject><subject>Hydrocarbons</subject><subject>Mathematical research</subject><subject>Molecular chemistry</subject><subject>Rings (Algebra)</subject><subject>topological ring-currents and bond-currents</subject><subject>Topology</subject><issn>0011-1643</issn><issn>1334-417X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><recordid>eNo9kcFq3DAQhkVJoZu09BUEOeSkVLIs2T4uS9IWEgpNQnsTqjTa1dYrbTT2YZ-hL10bJ2EOM_x88_MzQ8hnwa-V0tUX52xVdeIdWQkpa1aL5vcZWXEuBBO6lh_IOeKe80rVql2Rf-tE18n2J4xIc6CP-Zj7vI3O9vRnTFu2GUuBNCC1ydNhB7HQJwQapzVEQJyYWZ5M0thDAvYrDruYmE3sVaL32UNPQy70YTxCYbMx3eS0H7d2AE8fTjjAAT-S98H2CJ9e-gV5ur153Hxjdz--ft-s75iTWg6sA6-lD63UorO8EkGr5o_0shVKSd1yBZ0NHVdeu1Zz3nioXZCgZOt45aCWF4Qtvrvi7F9zLPFgy8lkG82iYHEwjUaIqtFi4i8X_ljy8wg4mH0ey3Q0NKLutO6UEDN1vVBb24OJKeShWDeVh0N0OUGIk76uq66RqlFzjKtlwZWMWCC8JRHczK80L6-U_wGmlZGO</recordid><startdate>20131201</startdate><enddate>20131201</enddate><creator>Dickens, T. K.</creator><creator>Mallion, R. B.</creator><general>Croatica Chemica Acta</general><general>Croatica Chemica Acta, Croatian Chemical Society</general><general>Hrvatsko kemijsko društvo</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>BHPHI</scope><scope>BKSAR</scope><scope>BYOGL</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>KB.</scope><scope>PCBAR</scope><scope>PDBOC</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>VP8</scope></search><sort><creationdate>20131201</creationdate><title>An Analysis of Topological Ring-Currents and their Use in Assessing the Annulene-Within-an-Annulene Model for Super-Ring Conjugated Systems</title><author>Dickens, T. K. ; Mallion, R. B.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c363t-9ed63df83619a021f657b3d3815536805e9af905d6c86007de4cf3e538c02ce43</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2013</creationdate><topic>Algebraic topology</topic><topic>annulene-within-an-annulene rule</topic><topic>Chemical bonds</topic><topic>Computational mathematics</topic><topic>conjugated hydrocarbons</topic><topic>coupled and decoupled super-ring systems</topic><topic>Graph theory</topic><topic>Hydrocarbons</topic><topic>Mathematical research</topic><topic>Molecular chemistry</topic><topic>Rings (Algebra)</topic><topic>topological ring-currents and bond-currents</topic><topic>Topology</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Dickens, T. K.</creatorcontrib><creatorcontrib>Mallion, R. B.</creatorcontrib><collection>CrossRef</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>Natural Science Collection</collection><collection>Earth, Atmospheric & Aquatic Science Collection</collection><collection>East Europe, Central Europe Database</collection><collection>ProQuest One Community College</collection><collection>ProQuest Materials Science Collection</collection><collection>ProQuest Central Korea</collection><collection>SciTech Premium Collection</collection><collection>Materials Science Database</collection><collection>Earth, Atmospheric & Aquatic Science Database</collection><collection>Materials Science Collection</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>Hrcak: Portal of scientific journals of Croatia</collection><jtitle>Croatica Chemica Acta</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Dickens, T. K.</au><au>Mallion, R. B.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>An Analysis of Topological Ring-Currents and their Use in Assessing the Annulene-Within-an-Annulene Model for Super-Ring Conjugated Systems</atitle><jtitle>Croatica Chemica Acta</jtitle><date>2013-12-01</date><risdate>2013</risdate><volume>86</volume><issue>4</issue><spage>387</spage><epage>406</epage><pages>387-406</pages><issn>0011-1643</issn><eissn>1334-417X</eissn><coden>CCACAA</coden><abstract>The Huckel-London-Pople-McWeeny approach to calculating ring currents in conjugated systems is considered in detail, especially the 'topological' variant of this formalism, particularly emphasised during the last five years. A step-by-step account is given of how these calculations are effected in practice, in such a way as to enable any interested reader to carry out these computations himself. The method is illustrated by using it to assess the applicability of the so-called 'Annulene-Within-an-Annulene (AWA) Rule' to 'super-ring' conjugated hydrocarbons--some in which the inner ring and outer perimeter are 'coupled', and others in which they are 'decoupled'. Compliance with the AWA model appears more probable in decoupled super-ring structures than in coupled ones. The Appendix touches on previous work involving Professor D. J. Klein, the honorand of this issue. (doi: 10.5562/cca2291) Keywords: topological ring-currents and bond-currents, graph theory, conjugated hydrocarbons, coupled and decoupled super-ring systems, annulene-within-an-annulene rule</abstract><cop>Zagreb</cop><pub>Croatica Chemica Acta</pub><doi>10.5562/cca2291</doi><tpages>20</tpages><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0011-1643 |
| ispartof | Croatica Chemica Acta, 2013-12, Vol.86 (4), p.387-406 |
| issn | 0011-1643 1334-417X |
| language | eng |
| recordid | cdi_hrcak_primary_oai_hrcak_srce_hr_112761 |
| source | DOAJ Directory of Open Access Journals; EZB-FREE-00999 freely available EZB journals |
| subjects | Algebraic topology annulene-within-an-annulene rule Chemical bonds Computational mathematics conjugated hydrocarbons coupled and decoupled super-ring systems Graph theory Hydrocarbons Mathematical research Molecular chemistry Rings (Algebra) topological ring-currents and bond-currents Topology |
| title | An Analysis of Topological Ring-Currents and their Use in Assessing the Annulene-Within-an-Annulene Model for Super-Ring Conjugated Systems |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-04T19%3A05%3A00IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-gale_hrcak&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=An%20Analysis%20of%20Topological%20Ring-Currents%20and%20their%20Use%20in%20Assessing%20the%20Annulene-Within-an-Annulene%20Model%20for%20Super-Ring%20Conjugated%20Systems&rft.jtitle=Croatica%20Chemica%20Acta&rft.au=Dickens,%20T.%20K.&rft.date=2013-12-01&rft.volume=86&rft.issue=4&rft.spage=387&rft.epage=406&rft.pages=387-406&rft.issn=0011-1643&rft.eissn=1334-417X&rft.coden=CCACAA&rft_id=info:doi/10.5562/cca2291&rft_dat=%3Cgale_hrcak%3EA429735754%3C/gale_hrcak%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=1496695111&rft_id=info:pmid/&rft_galeid=A429735754&rfr_iscdi=true |