Polyoxoniobates (PONbs) are a small family of highly electron-rich clusters. The development of new solids composed of these clusters have applications in green energy and electronics. However, the high charge environment of PONbs typically requires alkaline synthetic conditions that are unsuitable for introducing other metals and organic molecules, making synthesis of new systems difficult. To date, very few transition metals and organic ligands have been incorporated into these PONb solids, and lanthanide metal inclusion, which generally improves photoconductivity due to longlived f-orbital excitations, has not yet been fully realized. Here, the synthesis of a new class of lanthanide niobate cluster [Ln4(H2O)8(SO4)5(NbO3)2]·3H2O; Ln= Dy, Tb under acidic conditions is reported. Structures were determined by crystallography and time-dependent density functional theory (TD-DFT) was used to provide insight into photo-induced electronic transitions. Supporting computational methods that are currently being developed for modeling these emerging cluster systems are described.
","abstract_html":"<p>Polyoxoniobates (PONbs) are a small family of highly electron-rich clusters. The development of new solids composed of these clusters have applications in green energy and electronics. However, the high charge environment of PONbs typically requires alkaline synthetic conditions that are unsuitable for introducing other metals and organic molecules, making synthesis of new systems difficult. To date, very few transition metals and organic ligands have been incorporated into these PONb solids, and lanthanide metal inclusion, which generally improves photoconductivity due to longlived f-orbital excitations, has not yet been fully realized. Here, the synthesis of a new class of lanthanide niobate cluster [Ln<sub>4</sub>(H<sub>2</sub>O)<sub>8</sub>(SO<sub>4</sub>)5(NbO<sub>3</sub>)<sub>2</sub>]·3H<sub>2</sub>O; Ln= Dy, Tb under acidic conditions is reported. Structures were determined by crystallography and time-dependent density functional theory (TD-DFT) was used to provide insight into photo-induced electronic transitions. Supporting computational methods that are currently being developed for modeling these emerging cluster systems are described.</p>","abstract_has_math":false,"creators":["Garabato, Brady D."],"institution":null,"degree_name":"Master of Science","degree_level":null,"degree_discipline":"Department of Chemistry","degree_department":null,"school":null,"contributors":["Jeremy B. Maddox (Co-Director), Bangbo Yan (Co-Director), Eric Conte"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2013,"date_issued":"2013-08-01T07:00:00Z","date_published":"2013-08-01T07:00:00Z","updated_at":"2026-07-24T06:08:26Z","subjects":["Lanthanide","Polyoxometalate","Polyoxoniobate","Cluster","Solid","TD-DFT","Photoactive","Chemistry","Environmental Chemistry","Inorganic Chemistry","Physical Chemistry"],"languages":[],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://digitalcommons.wku.edu/theses/1294","outbound_label":"Repository record","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Jeremy B. Maddox (Co-Director), Bangbo Yan (Co-Director), Eric Conte"]},{"key":"dc:creator","label":"Author","values":["Garabato, Brady D."]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:type","label":"Dc Type","values":["Thesis"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Department of Chemistry"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Master of Science"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Lanthanide","Polyoxometalate","Polyoxoniobate","Cluster","Solid","TD-DFT","Photoactive","Chemistry","Environmental Chemistry","Inorganic Chemistry","Physical Chemistry"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://digitalcommons.wku.edu/theses/1294"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["Polyoxoniobates (PONbs) are a small family of highly electron-rich clusters. The development of new solids composed of these clusters have applications in green energy and electronics. However, the high charge environment of PONbs typically requires alkaline synthetic conditions that are unsuitable for introducing other metals and organic molecules, making synthesis of new systems difficult. To date, very few transition metals and organic ligands have been incorporated into these PONb solids, and lanthanide metal inclusion, which generally improves photoconductivity due to longlived f-orbital excitations, has not yet been fully realized. Here, the synthesis of a new class of lanthanide niobate cluster [Ln4(H2O)8(SO4)5(NbO3)2]·3H2O; Ln= Dy, Tb under acidic conditions is reported. Structures were determined by crystallography and time-dependent density functional theory (TD-DFT) was used to provide insight into photo-induced electronic transitions. Supporting computational methods that are currently being developed for modeling these emerging cluster systems are described.
"]},{"key":"dc:title","label":"Title","values":["Synthesis and Computational Studies of a New Class of Lanthanide Niobate Cluster : [Ln4(H2O)8(SO4)5(NbO3)2]+3H2O; Ln= Dy, Tb"]}]}],"canonical_facts":{"dc:contributor":["Jeremy B. Maddox (Co-Director), Bangbo Yan (Co-Director), Eric Conte"],"dc:creator":["Garabato, Brady D."],"dc:description.abstract":["Polyoxoniobates (PONbs) are a small family of highly electron-rich clusters. The development of new solids composed of these clusters have applications in green energy and electronics. However, the high charge environment of PONbs typically requires alkaline synthetic conditions that are unsuitable for introducing other metals and organic molecules, making synthesis of new systems difficult. To date, very few transition metals and organic ligands have been incorporated into these PONb solids, and lanthanide metal inclusion, which generally improves photoconductivity due to longlived f-orbital excitations, has not yet been fully realized. Here, the synthesis of a new class of lanthanide niobate cluster [Ln4(H2O)8(SO4)5(NbO3)2]·3H2O; Ln= Dy, Tb under acidic conditions is reported. Structures were determined by crystallography and time-dependent density functional theory (TD-DFT) was used to provide insight into photo-induced electronic transitions. Supporting computational methods that are currently being developed for modeling these emerging cluster systems are described.
"],"dc:identifier":["https://digitalcommons.wku.edu/theses/1294"],"dc:subject":["Lanthanide","Polyoxometalate","Polyoxoniobate","Cluster","Solid","TD-DFT","Photoactive","Chemistry","Environmental Chemistry","Inorganic Chemistry","Physical Chemistry"],"dc:title":["Synthesis and Computational Studies of a New Class of Lanthanide Niobate Cluster : [Ln4(H2O)8(SO4)5(NbO3)2]+3H2O; Ln= Dy, Tb"],"dc:type":["Thesis"],"thesis:degree_discipline":["Department of Chemistry"],"thesis:degree_name":["Master of Science"]},"updated_at":"2026-07-24T06:08:26Z"}