The Department of Chemistry offers students many opportunities to conduct meaningful, relevant research alongside experienced and accomplished faculty beginning freshman year.
While our classroom experiences teach laboratory skills, research allows students to perform science — to make a new compound, measure properties of a new molecule, or develop a new way to determine a molecular property. Exploring the unknown through research is difficult but that is also what makes it satisfying!
The Department of Chemistry has several active projects in synthetic chemistry — the making of new compounds.
The first involves making new transition metal compounds by linking organic compounds with transition metal ions. Students working on this project use our NMR spectrometer and x-ray diffractometer to determine the structure of the compounds they create. The goal of this project is to develop new catalysts.
The second type of synthesis involves seeking new anti-cancer agents through organic chemistry. Starting with compounds that are already known to have anti-cancer activity, like resveratrol and quercetin, new compounds are synthesized. In collaboration with our biology department, the compounds are tested for toxicity to cancer cells.
Dr. Dabbs is investigating organometallic strategies for activating aromatic molecules using electron-rich tungsten complexes that bind arenes through η2-coordination to a single C=C bond. This interaction modulates aromatic stability and provides access to selective transformations that expand beyond traditional electrophilic or nucleophilic aromatic substitution paradigms. These metal-mediated platforms are leveraged to construct structurally complex molecules and explore new chemical space relevant to drug-like compound development.
Computational chemistry answers chemical questions using computational modeling tools and software. The department currently has multiple projects.
A long-standing project in collaboration with the physics department and researchers at the University of Pittsburgh involves temporary anions which are formed when a neutral compound accepts an electron. These temporary anions are so named because they aren’t stable and lose the electron in a very short time, typically nanoseconds to femtoseconds. Temporary anions play a vital role in the chemistry of the upper atmosphere, in certain laser systems, and in electron-initiated chemistry. Our research seeks to calculate the energies involved and determine how long the electron stays attached. Students working on the project learn to use sophisticated software, can choose a project that involves scientific computing in python, and perform their calculations on powerful workstations. We hope that understanding these temporary anions may lead to the discovery of new reaction pathways.
Additionally, there are projects using molecular docking software to explore the use of compounds synthesized by students in the department as inhibitors of the MAO-B protein, which is an important medicinal target for the treatment of Parkinson’s disease. A third project, in collaboration with the biology department, is using computational modeling to search for small molecules that might disrupt the iron-sensing mechanism of certain bacteria, with the hopes that this will provide antibacterial effects.
Students are also encouraged to contribute to the DFT Energy Transfer Computational Project, a new research project about understanding how light plays a role in reaction chemistry. Modelling photocatalytic reactions can include difficult calculations. Thanks to recent research by Sole-Daura and Maseras, scientists now understand Energy Transfer photocatalysis calculations can be conducted using simple DFT calculations according to Marcus Theory. This lower level of calculation was used to replicate kinetic results published by Zahringer, Wienhold, Gilmour and Kerzig in 2023 about photocatalytic reactions using thioxanthone, ruthenium (II) and iridium (III). Grove City students now replicate the results from the Maseras paper as proof of concept and then verify other experimental results from the Zahringer et. al. paper to test the limits of using DFT and the classical Marcus Theory.The project will use this technique to test several other photocatalysts, including many transition metal cations to establish the limitations of the technique.
Analytical chemistry focuses on developing new methods of analyzing composition and molecular properties as well as the analysis of unknown samples. We have several active projects of each type.
Polyethylenimine (PEI) is a positively charged polymer that is known to bind with negatively charged DNA and has been extensively used for introducing genetic information into cells, as well as exhibiting antibacterial properties. While this system has been applied and used extensively, the mechanism by which PEI binds to DNA is still not fully understood. Our particle charge detector is being used to develop reproducible methods for characterizing the charge properties of forms of PEI.
Another project involves analyzing cetearyl alcohols (cetyl and stearyl alcohol) in cosmetic cleansing formulations through gas chromatography mass spectrometry (GCMS), developing a method to identify and quantify dental resin composites with HPLC, and constructing a solid-state battery using solid polymer electrolyte (SPE) to improve safe usage.
Biochemistry takes the experimental approach to understanding living systems: purified components are used to reconstruct functional systems. In this strategy, clear functional roles can be assigned to each molecule. It is much like chemistry laboratory, except that you can rarely take dry reagents from the shelf. As part of a freshman course (Beginning Biochemistry) we are working on protein purification methods of the peroxidase enzymes from radish. This collaborative project spans many course sections with student pairs contributing results to develop the overall methodology. Each group adds their result to the dataset and writes a paper evaluating the progress of the developing methods. Protein therapeutics involves the use of recombinant human proteins and peptides, often genetically modified, in the treatment of human disease. These biological molecules are often more capable (like monoclonal antibodies, mAbs, used in cancer treatments) or more specific (enzyme and peptide hormone replacements) than small molecule drugs. However, few protein therapeutics can be pressed into a pill which is shelf stable for several years at room temperature. In considering liquid formulations for these molecules, solution pH and solubility is a major concern. With a dataset of 2,426 proteins for which both sequence and isoelectric pH (pI, the pH at which the molecule has a net charge of zero) were known, students used bioinformatics methods to predict the pI from amino acid composition in order to better predict conditions that would maximize solubility (reduce administered volume) while not straying from physiological pH (maintain comfortable injections). Enzymes catalyze a wide variety of reactions required for metabolism and many pharmaceuticals are inhibitors of enzyme activity. Recently students used the computational methods of automated docking to screen a library of 5.8 million small molecules looking for ones which might bind tightly to the active site of a candidate enzyme, inhibiting its activity. The top scoring molecules were tested with the enzyme to verify the interactions.
Research must be communicated; otherwise, the new knowledge that has been created will not be utilized by the broader scientific community. The department and the College enable students to present the results of their research at conferences. Several students (typically seniors) are sent to a national American Chemical Society meeting each year to share presentations of their work. Our research has resulted in several papers being published in peer-reviewed journals over the last few years. Recently published research papers include: