Physical Chemistry Commons^™

Probing The Effect Of Nitrogen And Boron Doping On Structures, Properties, And Stability Of C20 Clusters, Ramsay Revennaugh, Martina Kaledin

Symposium of Student Scholars

Fullerenes are carbon molecules arranged in a closed hollow shell to form spherical-like structures. These clusters exist in various sizes, C_n, with the smallest being C₂₀. C₂₀, often when doped with other elements, has shown promise in creating new materials as a catalyst and as energy storage material. Here, we look at the existence of C₂₀ doped with nitrogen or boron atoms using density functional theory (DFT). C₂₀ is doped with one to three boron or nitrogen atoms, respectively, including the five different C₁₈N₂ / C₁₈B_{2 …}

Ab Initio Calculations Of Vibrational Spectra Of Model Peptides, Katheryn Foust, Martina Kaledin

Symposium of Student Scholars

The function of biological molecules is closely related to their spatial structure and conformational dynamics. Therefore, understanding the structure and functions of small peptides contributes to gaining insight into the behavior of more complex systems. The peptide bond (-CO-NH-) is among the very important binding patterns in biochemistry. It links amino acids together, specifies rigidity to the protein backbone, and includes the two essential docking sites for hydrogen-bond-mediated protein folding and protein aggregation, namely, the C=O acceptor and the N-H donor parts. Therefore, the C=O (amide-I) and N-H (amide-A) vibrations provide sensitive and widely used probes into the structure of …

A Comparative Study Of Specific Enthalpy Of Aromatic Hydrocarbons With Simple Carbohydrates, Kohl D. Kervin, Subha Pratihar

ATU Research Symposium

Calorimetry is an aspect of chemistry primarily focused on determining the enthalpy of reactions (∆Hrxn). In the bomb calorimetry technique, the heat of combustion of chemical compounds can be measured experimentally. From this data and the application of Hess’s Law, ∆the Hrxn of several chemical reactions can be determined. The technique of bomb calorimetry can be applied to food, fuels, pharmaceuticals, and many other fields. The objective of the present project is to determine the specific enthalpy of various simple carbohydrates (naturally occurring sugars) through bomb calorimetry and compare it with that of aromatic hydrocarbons.

By performing benzoic acid standardization …