Physical Sciences and Mathematics Commons^™

Theoretical Investigations Of Difluorobenzene Interacting With Ne And Infrared Analysis Of 1,1-Dichloroethylene From Synchrotron Data, Seri P. Kamari

Masters Theses

The intermolecular interactions between two molecules are of great importance in proteins, polypeptides, DNA binding, and drug binding interactions. Dimers of chemical rings such as difluorobenzene with hydrogen containing molecules such as acetylene (HCCH) and atoms such as neon are classic systems for investigating weak interactions; however, the microwave spectrum of 1,2-difluorobenzene...Ne does not behave as expected. Possible explanation of this phenomenon is that there is some large amplitude motion perturbing the spectrum.

A computational study was performed to analyze the potential energy surface (PES) of Ne or Ar with ortho, meta, and para difluorobenzene, and reveal the …

Functionalized Bodipy Dyes For Dye-Sensitized Solar Cells, Mahmoud A. Elkhalifa

Masters Theses

It is predicted that more than 20 terawatts of carbon-free energy will be demanded by 2050 to maintain a sufficient energy supply for the increasing global population, and photovoltaics are predicted to contribute significantly to the global energy needs. Dye-sensitized solar cells (DSCs) are an emerging class of photovoltaics (PV) that has produced promising power conversion efficiencies at low costs. Currently, electron recombination, dye aggregation, weak adsorption, and inefficient absorbance are among of the largest contributors to low DSC efficiencies.

BODIPY dyes are one of the most promising classes of dyes emerging for DSC application. These low molecular weight fluorophores …

Structures And Nuclear Quadrupole Coupling Tensors Of 1,2-Dichloroethane, 1-Chloro-2-Fluoroethane And 2,3-Dichloropropene Studied Using Microwave Spectroscopy And Computational Chemistry, Asela Sampath Dikkumbura

Masters Theses

The Fourier-transform microwave (FTMW) spectra of 1,2-dichloroethane (12DCE), 1-chloro-2-fluoroethane (1C2FE) and 2,3-dichloropropene (23DCP) have been studied in the 6 to 18 GHz range to determine experimental rotational constants, nuclear quadrupole coupling constants (NQCC) and quartic centrifugal distortions constants. These three molecules have different spatial arrangements (anti and gauche) resulting from different relative orientations of chlorine and/or fluorine atoms about the C-C single bond. The lowest energy anti conformer of 12DCE is non-polar and it is not detectable by microwave spectroscopy, but rotational spectra of gauche-12DCE with three isotopologues, gauche-1C2FE with three isotopologues, and both anti- …

Synthesis And Characterization Of Dicopper(Ii) Complexes With Biological Relevance, Ashley E. Hall

Masters Theses

The research discussed in this study focused on the design, synthesis, and characterization of new model complexes that mimic the type-3 enzyme, catechol oxidase, which oxidizes catechols to their corresponding quinones. Our approach focused on the design and synthesis new model complexes that contain a dicopper(II) center that can be fine-tuned in a variety of ways, such as sterics and exogeneous bridging molecules. This method allows a multitude of complexes to be created and compared to determine how the overall structure affects the catecholase activity of the complexes.

Two ligands were synthesized; they contain a phenolate body, two amide groups, …