{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,8]],"date-time":"2026-03-08T17:17:58Z","timestamp":1772990278002,"version":"3.50.1"},"reference-count":68,"publisher":"Wiley","issue":"2","license":[{"start":{"date-parts":[[2026,2,8]],"date-time":"2026-02-08T00:00:00Z","timestamp":1770508800000},"content-version":"vor","delay-in-days":7,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2026,2,1]],"date-time":"2026-02-01T00:00:00Z","timestamp":1769904000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemistryOpen"],"published-print":{"date-parts":[[2026,2]]},"abstract":"<jats:p>\n                    In this work, we study the linear and nonlinear optical properties of a novel quinolinone\u2010chalcone derivative, namely, 4(1H)\u2010quinolinone\u2010(E)\u20104\u2010chlorobenzylidene\u20104\u2010chlorophenyl\u2010phenylsulfonyl with formula C\n                    <jats:sub>28<\/jats:sub>\n                    H\n                    <jats:sub>19<\/jats:sub>\n                    Cl\n                    <jats:sub>2<\/jats:sub>\n                    NO\n                    <jats:sub>3<\/jats:sub>\n                    S. Theoretical calculations of the electrical properties of the quinolinone\u2010chalcone derivative crystal were performed at density functional theory DFT\/CAM\u2010B3LYP\/6\u2010311++G(d, p) level, both in the static and dynamic regimes. To simulate the crystalline environment, an electrostatic iterative charge embedding approach was employed, which revealed a redistribution of electronic density arising from crystalline polarization effects. This approach revealed a significant enhancement in the molecular dipole moment () due to crystal packing effects. The calculated third\u2010order nonlinear susceptibility at 532\u2009nm was found to be , with a highest occupied molecular orbital\u2010lowest unoccupied molecular orbital gap of 4.14\u2009eV, indicating a good potential for optical switching applications. Future experimental validations via Z\u2010scan and third\u2010harmonic generation measurements are proposed to corroborate these theoretical predictions.\n                  <\/jats:p>","DOI":"10.1002\/open.202500527","type":"journal-article","created":{"date-parts":[[2026,2,9]],"date-time":"2026-02-09T04:52:56Z","timestamp":1770612776000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Theoretical Study of Electrostatic Embedding and Properties of a Novel Quinolinone\u2010Chalcone Crystal and a Comparative Analysis with Dihydroquinolinone Analogs"],"prefix":"10.1002","volume":"15","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1656-4981","authenticated-orcid":false,"given":"Clodoaldo","family":"Valverde","sequence":"first","affiliation":[{"name":"Universidade Estadual de Goi\u00e1s  An\u00e1polis Brasil"},{"name":"Universidade Paulista \u2013 UNIP  Goi\u00e2nia Brasil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nath\u00e1lia M.","family":"Pires","sequence":"additional","affiliation":[{"name":"Universidade Paulista \u2013 UNIP  Goi\u00e2nia Brasil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ant\u00f4nio N.","family":"Borges","sequence":"additional","affiliation":[{"name":"Pontif\u00edcia Universidade Cat\u00f3lica de Goi\u00e1s  Goi\u00e2nia Brasil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Daphne C.","family":"Fernandes","sequence":"additional","affiliation":[{"name":"Universidade Paulista \u2013 UNIP  Goi\u00e2nia Brasil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Vitor S.","family":"Duarte","sequence":"additional","affiliation":[{"name":"Universidade Estadual de Goi\u00e1s  An\u00e1polis Brasil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Giulio D. C.","family":"D\u2019Oliveira","sequence":"additional","affiliation":[{"name":"Instituto de Qu\u00edmica Universidade Federal de Goi\u00e1s  Goi\u00e2nia Brasil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jean M. F.","family":"Custodio","sequence":"additional","affiliation":[{"name":"Departament of Chemistry and Biochemistry University of Notre Dame  Notre Dame Indiana USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Caridad N.","family":"P\u00e9rez","sequence":"additional","affiliation":[{"name":"Instituto de Qu\u00edmica Universidade Federal de Goi\u00e1s  Goi\u00e2nia Brasil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Francisco A. 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