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         <journal-title-group>
            <journal-title>The Journal of Physical
Chemistry A</journal-title>
            <abbrev-journal-title>J. Phys. Chem. A</abbrev-journal-title>
         </journal-title-group>
         <issn publication-format="print">1089-5639</issn>
         <issn publication-format="electronic">1520-5215</issn>
         <publisher>
            <publisher-name>American Chemical Society</publisher-name>
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         <article-id pub-id-type="doi">10.1021/acs.jpca.4c05393</article-id>
         <article-categories>
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               <subject>Article</subject>
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            <subj-group subj-group-type="document-subtype-name">
               <subject>A: Structure,
Spectroscopy, and Reactivity
of Molecules and Clusters</subject>
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         </article-categories>
         <title-group>
            <article-title>Ring Currents in
the Clar Goblet Calculated Using
Configurational State Averaging</article-title>
         </title-group>
         <contrib-group id="CONTRIB-GROUP-d14e19-autogenerated">
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                     id="ath1"
                     xlink:type="simple">
               <contrib-id contrib-id-type="paragon-plus" authenticated="true">1324054</contrib-id>
               <contrib-id contrib-id-type="orcid" authenticated="true">https://orcid.org/0000-0003-0342-3597</contrib-id>
               <name name-style="western">
                  <surname>Dickens</surname>
                  <given-names>Timothy K.</given-names>
               </name>
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            <contrib contrib-type="author" id="ath2" xlink:type="simple">
               <contrib-id contrib-id-type="paragon-plus" authenticated="true">5818360</contrib-id>
               <contrib-id contrib-id-type="orcid" authenticated="true">https://orcid.org/0000-0002-3642-269X</contrib-id>
               <name name-style="western">
                  <surname>Mallion</surname>
                  <given-names>Roger B.</given-names>
               </name>
               <xref rid="aff1" ref-type="aff"/>
            </contrib>
            <contrib contrib-type="author" id="ath3" xlink:type="simple">
               <contrib-id contrib-id-type="paragon-plus" authenticated="true">66257</contrib-id>
               <contrib-id contrib-id-type="orcid" authenticated="true">https://orcid.org/0000-0003-2106-1104</contrib-id>
               <name name-style="western">
                  <surname>Fowler</surname>
                  <given-names>Patrick W.</given-names>
               </name>
               <xref rid="aff2" ref-type="aff"/>
            </contrib>
            <contrib contrib-type="author" id="ath4" xlink:type="simple">
               <contrib-id contrib-id-type="paragon-plus" authenticated="true">70363</contrib-id>
               <contrib-id contrib-id-type="orcid" authenticated="true">https://orcid.org/0000-0002-2728-5486</contrib-id>
               <name name-style="western">
                  <surname>Pickup</surname>
                  <given-names>Barry T.</given-names>
               </name>
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            </contrib>
            <contrib contrib-type="author" id="ath5" xlink:type="simple">
               <contrib-id contrib-id-type="paragon-plus" authenticated="true">7226198</contrib-id>
               <name name-style="western">
                  <surname>Mowll-Clarke</surname>
                  <given-names>Joseph</given-names>
               </name>
               <xref rid="aff2" ref-type="aff"/>
            </contrib>
            <aff id="aff1">
               <label>†</label>
               <institution xlink:type="simple">Peterhouse</institution>, <city>Cambridge</city>
               <postal-code>CB2 1RD</postal-code>, <country country="GB">U.K.</country>
            </aff>
            <aff id="aff2">
               <label>‡</label>
               <institution content-type="dept" xlink:type="simple">Department
of Chemistry</institution>, <institution-wrap>
                  <institution-id institution-id-type="Ringgold" specific-use="source:pplus">7315</institution-id>
                  <institution xlink:type="simple">University of Sheffield</institution>
               </institution-wrap>, <city>Sheffield</city>
               <postal-code>S3 7HF</postal-code>, <country country="GB">U.K.</country>
            </aff>
         </contrib-group>
         <author-notes>
            <corresp id="cor1">
               <label>*</label>Email: <email xlink:type="simple">tkd25@cam.ac.uk</email>.</corresp>
         </author-notes>
         <pub-date date-type="pub" publication-format="electronic">
            <day>15</day>
            <month>11</month>
            <year>2024</year>
         </pub-date>
         <pub-date date-type="issue-pub">
            <day>28</day>
            <month>11</month>
            <year>2024</year>
         </pub-date>
         <volume>128</volume>
         <issue>47</issue>
         <fpage>10181</fpage>
         <lpage>10192</lpage>
         <history>
            <date date-type="received">
               <day>10</day>
               <month>08</month>
               <year>2024</year>
            </date>
            <date date-type="accepted">
               <day>31</day>
               <month>10</month>
               <year>2024</year>
            </date>
            <date date-type="rev-recd">
               <day>10</day>
               <month>10</month>
               <year>2024</year>
            </date>
            <date date-type="asap">
               <day>15</day>
               <month>11</month>
               <year>2024</year>
            </date>
         </history>
         <permissions>
            <copyright-statement>© 2024 The Authors. Published by American Chemical Society</copyright-statement>
            <copyright-year>2024</copyright-year>
            <copyright-holder>The Authors</copyright-holder>
            <ali:free_to_read content-type="AuthorChoicev2" start_date="2024-11-15"/>
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               <ali:license_ref content-type="ccby4_0" start_date="2024-11-15" specific-use="VOR">https://creativecommons.org/licenses/by/4.0/</ali:license_ref>
            </license>
         </permissions>
         <abstract>
            <p>The closed-shell Hückel–London–Pople–McWeeny
formalism for ring currents is extended to Aufbau configurations with
open shells calculated as configurational averages. The method is
applied to the non-Kekulean benzenoid known as the Clar goblet, recently
synthesized on the Au(111) surface. Multiplicity of the ground state
is a complication: for the Clar goblet, Hund’s rule of maximum
multiplicity implies a triplet whereas Ovchinnikov’s rule implies
a singlet. This disagreement has little effect on the predicted ring
currents. Ring-current maps are calculated for the 36π dication,
40π dianion, and low-lying states of the 38π neutral,
using Hückel–London and Hubbard–London models.
All show twin diatropic perimeter currents on separate halves of the
molecule. These are compared with ipsocentric pseudo-π and ab
initio maps of induced π-current for closed-shell singlet configurations
of dianion, dication, and neutral. Configurationally averaged Hückel–London
calculations give a good account of the consistent diatropic ring
currents in the Clar goblet for the three charge states.</p>
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                     <institution>Engineering and Physical Sciences Research Council</institution>
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                     <institution>University of Sheffield</institution>
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