{"id":{"repo_id":"unt","oai_identifier":"info:ark/67531/metadc4640"},"canonical_url":"https://search.dev.ndltd.org/etd/unt/info:ark/67531/metadc4640","repository":{"repo_id":"unt","name":"University of North Texas","base_url":"https://digital.library.unt.edu/oai/"},"display":{"title":"Modeling the chemical and photophysical properties of gold complexes.","abstract":"Various gold complexes were computationally investigated, to probe their photophysical, geometric, and bonding properties. The geometry of AuI complexes (ground state singlet) is very sensitive to the electronic nature of the ligands: σ-donors gave a two-coordinate, linear shape; however, σ-acceptors yielded a three-coordinate, trigonal planar geometry. Doublet AuIIL3 complexes distort to T-shape, and are thus ground state models of the corresponding triplet AuIL3. The disproportionation of AuIIL3 to AuIL3 and AuIIIL3 is endothermic for all ligands investigated, however, σ-donors are better experimental targets for AuII complexes. For dimeric AuI complexes, only one gold center in the optimized triplet exciton displays a Jahn-Teller distortion, and the Au---Au distance is reduced versus the ground state distance (i.e., two reasons for large Stokes' shifts).","abstract_html":"Various gold complexes were computationally investigated, to probe their photophysical, geometric, and bonding properties. The geometry of AuI complexes (ground state singlet) is very sensitive to the electronic nature of the ligands: σ-donors gave a two-coordinate, linear shape; however, σ-acceptors yielded a three-coordinate, trigonal planar geometry. Doublet AuIIL3 complexes distort to T-shape, and are thus ground state models of the corresponding triplet AuIL3. The disproportionation of AuIIL3 to AuIL3 and AuIIIL3 is endothermic for all ligands investigated, however, σ-donors are better experimental targets for AuII complexes. For dimeric AuI complexes, only one gold center in the optimized triplet exciton displays a Jahn-Teller distortion, and the Au---Au distance is reduced versus the ground state distance (i.e., two reasons for large Stokes' shifts).","abstract_has_math":false,"creators":["Barakat, Khaldoon A."],"institution":"University of North Texas","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":["Cundari, Thomas R.","Omary, Mohammad"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2004,"date_issued":"2004-08","date_published":"2004-08","updated_at":"2026-07-24T05:35:09Z","subjects":["Gold compounds.","gold complexes","DFT","Stokes' shift","relativistic effects","Jahn-Teller"],"languages":["English"],"rights":["Public","Copyright","Barakat, Khaldoon A.","Copyright is held by the author, unless otherwise noted. All rights reserved."],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["oclc: 56607063","https://digital.library.unt.edu/ark:/67531/metadc4640/","ark: ark:/67531/metadc4640"],"render_values":[{"text":"oclc: 56607063","href":null,"code":true},{"text":"https://digital.library.unt.edu/ark:/67531/metadc4640/","href":"https://digital.library.unt.edu/ark:/67531/metadc4640/","code":true},{"text":"ark: ark:/67531/metadc4640","href":null,"code":true}]}]},"links":{"outbound_url":"https://doi.org/10.12794/metadc4640","outbound_label":"DOI","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Cundari, Thomas R.","Omary, Mohammad"]},{"key":"dc:creator","label":"Author","values":["Barakat, Khaldoon A."]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2004-08"]},{"key":"dc:publisher","label":"Institution","values":["University of North Texas"]},{"key":"dc:type","label":"Dc Type","values":["Thesis or Dissertation"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Gold compounds.","gold complexes","DFT","Stokes' shift","relativistic effects","Jahn-Teller"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["English"]},{"key":"dc:rights","label":"Dc Rights","values":["Public","Copyright","Barakat, Khaldoon A.","Copyright is held by the author, unless otherwise noted. 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The disproportionation of AuIIL3 to AuIL3 and AuIIIL3 is endothermic for all ligands investigated, however, σ-donors are better experimental targets for AuII complexes. For dimeric AuI complexes, only one gold center in the optimized triplet exciton displays a Jahn-Teller distortion, and the Au---Au distance is reduced versus the ground state distance (i.e., two reasons for large Stokes' shifts)."]},{"key":"dc:format","label":"Dc Format","values":["Text"]},{"key":"dc:title","label":"Title","values":["Modeling the chemical and photophysical properties of gold complexes."]}]}],"canonical_facts":{"dc:contributor":["Cundari, Thomas R.","Omary, Mohammad"],"dc:creator":["Barakat, Khaldoon A."],"dc:date":["2004-08"],"dc:description":["Various gold complexes were computationally investigated, to probe their photophysical, geometric, and bonding properties. The geometry of AuI complexes (ground state singlet) is very sensitive to the electronic nature of the ligands: σ-donors gave a two-coordinate, linear shape; however, σ-acceptors yielded a three-coordinate, trigonal planar geometry. Doublet AuIIL3 complexes distort to T-shape, and are thus ground state models of the corresponding triplet AuIL3. The disproportionation of AuIIL3 to AuIL3 and AuIIIL3 is endothermic for all ligands investigated, however, σ-donors are better experimental targets for AuII complexes. For dimeric AuI complexes, only one gold center in the optimized triplet exciton displays a Jahn-Teller distortion, and the Au---Au distance is reduced versus the ground state distance (i.e., two reasons for large Stokes' shifts)."],"dc:format":["Text"],"dc:identifier":["oclc: 56607063","doi: 10.12794/metadc4640","https://digital.library.unt.edu/ark:/67531/metadc4640/","ark: ark:/67531/metadc4640"],"dc:language":["English"],"dc:publisher":["University of North Texas"],"dc:rights":["Public","Copyright","Barakat, Khaldoon A.","Copyright is held by the author, unless otherwise noted. All rights reserved."],"dc:subject":["Gold compounds.","gold complexes","DFT","Stokes' shift","relativistic effects","Jahn-Teller"],"dc:title":["Modeling the chemical and photophysical properties of gold complexes."],"dc:type":["Thesis or Dissertation"]},"updated_at":"2026-07-24T05:35:09Z"}