Physical Sciences and Mathematics Commons^™

Progress Towards Synthesis And Characterization Of Bay-Annulated Indigo Chromophores, Katherine Weiss, Denise Femia

HON499 projects

Through acetylation, N,N’-diacetylindigo was synthesized from indigo. N,N’-diacetylindigo and 2-thiopheneacetyl chloride were combined in an attempt to synthesize 7-thiophenyl bayannulated indigo (BAI). After 1H NMR characterization, it was found that the product was not 7-thiophenyl BAI. A previously synthesized sample of 7-phenyl BAI was purified. UV-VIS absorbance, fluorescence, IR, and 1H NMR were used to characterize the compounds.

Synthesis And Characterization Of Bay-Annulated Indigo Derivatives As Ligands For Photoactive Metal Complexes, Jacob Mayer, Denise Femia

HON499 projects

Synthesis and Characterization of Bay-Annulated Indigo Derivatives as Ligands for Photoactive Metal Complexes

Jacob Mayer¹, Denise Femia¹

1. La Salle University, Department of Chemistry and Biochemistry

Indigo-based chromophores are of interest for organic photovoltaics due to their light absorption properties and tunability. Indigo exhibits a high molar extinction coefficient which allows for a small amount of material to absorb a large amount of energy. Research in organic photovoltaics is important for the development of alternative sources of energy. Unlike traditional silicon photovoltaics, synthetic modifications can be made to indigo to alter its excited state lifetime, absorption, and …

Ligand-Protein Binding Of Cantharidin And Norcantharidin On Hsf1: A Docking Study, Daniel Coyle

HON499 projects

Previous research provides experimental evidence that cantharidin acts as an inhibitor of HSF1 in cancer cells whereas the similar norcantharidin exhibits no inhibitory activity on HSF1. This computational study utilized Autodock to suggest both binding site(s) and binding energies of cantharidin and norcantharidin on HSF1. This study found cantharidin to consistently bind stronger than norcantharidin in the same area on HSF1 when assuming a rigid protein structure.

Quantum Roaming Dynamics On Model Double Morse And Ion-Molecule Potentials, Luke O'Connor

HON499 projects

The quantum dynamics on a pair of model two dimensional potential energy surfaces is studied using time-independent and wave packet analyses. The first potential is a reduced dimensional model of an ion-dipole reaction and the second is a planar double Morse potential. Both potentials have been of recent interest in characterizing the roaming reaction mechanism using classical dynamics. Roaming resonance states related to the classically observed roaming dynamics are isolated, and quantum signatures of roaming on these potentials are discussed. The effects of the shape of the double Morse potential on the quantum dynamics are also considered.

An Ab Initio Study Of Bonding In The Ag-Clpx3 Complex (For X = H, F), Michael Ryan

HON499 projects

Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) analyses were performed on AgCl-PX3 complexes, where X = H, F. The analyses indicate the presence of a 3- center- 4- electron (3c4e) hyperbond between the Cl, Ag, and P atoms, formed by a charge transfer from the occupied p orbital of the phosphorus and Lowest Unoccupied Molecular Orbital (LUMO), (nominally a σ*.). Delocalization of the complexes’ electrons results from these interactions. Furthermore, the complexes were bound predominately by electrostatic interactions (approximately 80%), as opposed to covalent bonds. The structures are resonance stabilized with the Cl-Ag and Ag-P …

Reflections On The Journey: Six Short Stories, Sharon L. Haynie, Amber S. Hinkle, Nancy L. Jones, Cheryl A. Martin, Paula J. Olsiewski, Mary F. Roberts

Integrated Science and Business Technology Faculty Work

One of the goals of the 2011 International Year of Chemistry is to celebrate the contributions of women to science. A question that has been frequently asked in this regard is... Why is it necessary to highlight women in the "age of equality"? The reasons are varied but the facts are that many women scientists worked in obscurity throughout the 19th and even well into the 20th century, sometimes publishing anonymously to be heard. This celebration of Women in Science is one way to recognize both the resiliency and passion of these women. As part of this celebration, Chemistry Central …