Uncharted Bonds: UofM'S Groundbreaking NSF Project on Metal-Carbon Chemistry
How researchers are redefining what's possible in spectroscopic and computational chemistry
After three years of pushing the boundaries of molecular science, the University of Memphis Department of Chemistry is celebrating another successful year of a National Science Foundation-funded project focused on unlocking the mysteries of 3d transition metal bonding—a collaboration that brought together computational modeling, high-resolution spectroscopy, and international expertise.
Probing a molecule’s rotational energy profile is the highest resolution and most precise approach to studying molecular spectra, or “fingerprints”. Unfortunately, this form of chemical analysis requires very expensive instrumentation, including laser discharge sources, Broida ovens to rapidly heat and vaporize liquids or solids, and powerful microwave detectors. Few chemists or physicists have access to these techniques. However, those who do are able to create fascinating unstable molecules that have never previously been synthesized or observed on Earth. These brand-new molecules are typically smaller components or fragments of molecules important to origin of life chemistry, pharmaceutical drug design, organic and inorganic catalysis, and advanced materials. By zooming into the high-resolution properties of these molecular fragments, we gain an improved understanding of chemical bonding trends throughout the periodic table. Dr. Nathan DeYonker, associate professor, renowned expert in computational chemistry and co-PI of the project—“Examining Fundamental 3d Transition Metal Bonding: A Combined Spectroscopic and Theoretical Approach”—explored the rotational and electronic behavior of metal-carbon clusters, particularly those never before observed on Earth. Working in close collaboration with astrochemist Dr. Lucy Ziurys of the University of Arizona, DeYonker’s team simulated the molecular structure of unstable compounds while the Ziurys’ lab conducted high-precision spectroscopic experiments.
Over the course of the project, the team achieved significant milestones:
- Four peer-reviewed publications in high-impact journals
- Graduation of one PhD student (Dr. Donatus Agbaglo) and one MS student (Joseph Burns), both of whom played central roles in the research
- A pivotal 2024 publication in The Journal of Physical Chemistry A, detailing the complex rotational behavior of magnesium monochloride (MgCl)—a molecule whose high-energy state challenged even the most seasoned experts, including spectroscopy pioneer Dr. Robert Field (MIT)
While many questions were answered, the research also opened new avenues of inquiry. For the first time, Ziurys’ lab was able to capture the rotational spectrum of a molecule in a high-energy electronic state—work made possible only through the theoretical simulations provided by the research group. This achievement not only advanced the understanding of metal-ligand bonding but also introduced a new lens for interpreting unexplored molecules in both terrestrial and interstellar environments.
As the project moves into a projected fourth year, the impact continues. A journal manuscript is underway, new collaborations are emerging, and the University of Memphis has further solidified its position as a leader in computational and theoretical chemistry on a global stage.
For more information on this project/research, contact DeYonker at ndyonker@memphis.edu.