Synthesis and Computational Studies of a New Class of Lanthanide Niobate Cluster : [Ln₄(H₂O)₈(SO₄)₅(NbO₃)₂]+3H₂O; Ln= Dy, Tb

<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 [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.</p>

Name thesis:degree_name

Master of Science

Discipline thesis:degree_discipline

Department of Chemistry

Year

2013

Author dc:creator

• Garabato, Brady D.

Contributors dc:contributor

• Jeremy B. Maddox (Co-Director), Bangbo Yan (Co-Director), Eric Conte

• Lanthanide
• Polyoxometalate
• Polyoxoniobate
• Cluster
• Solid
• TD-DFT
• Photoactive
• Chemistry
• Environmental Chemistry
• Inorganic Chemistry
• Physical Chemistry

Repository record dc:identifier

https://digitalcommons.wku.edu/theses/1294

OAI identifier oai:identifier

oai:digitalcommons.wku.edu:theses-2297