Atwood, David A

Atwood Lab Introduction:

Our group mainly focused on heavy metal removal using dithiol molecules. We bear the patent for synthetic dithiol molecule called B9 which shows over 95% removal of heavy metals. The other molecules involve AB9, MB9, and EB9. Our new project involves the synthesis of “PB9” which is a pyridine-based dithiol molecule, which has similar properties to B9.

As these molecules bind with heavy metals, it is crucial to know the optimized geometry that leads to the most stable product. So far, the metal-ligand crystals were not obtained, thus computational models to depict the structure are highly valuable.

Metal-ligand compounds structure models for PB9-M; (M=Pb, As, Cd, Hg, Co, Zn, Cu)

1. Optimize the geometry of possible metal-ligand structures, quantify and compare the energy and predict the IR stretches, NMR, UV, etc of each compound to compare with experimental results.
2. Perform an optimization and interaction energy calculation for each metal-ligand compound to optimize the possible interactions between metal and ligand (most likely with given -S, N, O) atoms in the ligand.

Students:

Shashika Bandara (Graduate Student, Department of Chemistry), Added 08/23/2021

Computational Methods:

DFT calculations

Software:

Gaussian software for running geometry optimizations and energy calculations

UK and non-UK collaborators:

None

Grants:

Publications: