{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T00:15:06Z","timestamp":1788394506179,"version":"build-2803163510"},"reference-count":46,"publisher":"American Chemical Society (ACS)","issue":"28","license":[{"start":{"date-parts":[[2017,11,30]],"date-time":"2017-11-30T00:00:00Z","timestamp":1512000000000},"content-version":"vor","delay-in-days":903,"URL":"https:\/\/pubs.acs.org\/page\/policy\/authorchoice_termsofuse.html"}],"funder":[{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100005302","name":"University of Illinois at Urbana-Champaign","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/100005302","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/na","name":"National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2015,7,16]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>There are many well-known differences in the physical and chemical properties of ozone (O3) and sulfur dioxide (SO2). O3 has longer and weaker bonds than O2, whereas SO2 has shorter and stronger bonds than SO. The O\u2013O2 bond is dramatically weaker than the O\u2013SO bond, and the singlet\u2013triplet gap in SO2 is more than double that in O3. In addition, O3 is a very reactive species, while SO2 is far less so. These disparities have been attributed to variations in the amount of diradical character in the two molecules. In this work, we use generalized valence bond (GVB) theory to characterize the electronic structure of ozone and sulfur dioxide, showing O3 does indeed possess significant diradical character, whereas SO2 is effectively a closed shell molecule. The GVB results provide critical insights into the genesis of the observed difference in these two isoelectronic species. SO2 possesses a recoupled pair bond dyad in the a\u2033(\u03c0) system, resulting in SO double bonds. The \u03c0 system of O3, on the other hand, has a lone pair on the central oxygen atom plus a pair of electrons in orbitals on the terminal oxygen atoms that give rise to a relatively weak \u03c0 interaction.<\/jats:p>","DOI":"10.1021\/acs.jpca.5b00998","type":"journal-article","created":{"date-parts":[[2015,6,11]],"date-time":"2015-06-11T09:55:09Z","timestamp":1434016509000},"page":"7683-7694","source":"Crossref","is-referenced-by-count":41,"title":["Insights into the Electronic Structure of Ozone and\nSulfur Dioxide from Generalized Valence Bond Theory: Bonding in O3 and SO2"],"prefix":"10.1021","volume":"119","author":[{"given":"Tyler Y.","family":"Takeshita","sequence":"first","affiliation":[{"name":"University of Illinois at Urbana\u2212Champaign , 600 S. Mathews Avenue , , ,","place":["Urbana, Illinois, United States, 61801"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Beth A.","family":"Lindquist","sequence":"additional","affiliation":[{"name":"University of Illinois at Urbana\u2212Champaign , 600 S. Mathews Avenue , , ,","place":["Urbana, Illinois, United States, 61801"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"suffix":"Jr.","given":"Thom H.","family":"Dunning","sequence":"additional","affiliation":[{"name":"University of Illinois at Urbana\u2212Champaign , 600 S. Mathews Avenue , , ,","place":["Urbana, Illinois, United States, 61801"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2015,6,11]]},"reference":[{"key":"2026090219295886100_cit1","volume-title":"Molecular Spectra and\nMolecular Structure. I. 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