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Chemistry Research

Faculty, graduate students, and undergraduates are actively engaged in chemical research.  Basic research is done in all the general areas of chemistry: analytical chemistry, biochemistry, inorganic chemistry, organic chemistry, and physical chemistry including  both experimental and computational research areas.  The research activity is supported by the major instrument centers in the department: Magnetic Resonance Center, Mass Spectrometry Center, Center for Laser Spectroscopy, the X-ray Crystallography Center, as well as High Performance Computing resources (ARCC HPC cluster) provided by the ÈÕº«¹ú²úav¸£Àû. You can read about the faculty research areas by following the links below.  In addition, synopses of selected graduate and undergraduate research projects are highlighted.

[Pt@Sn₁₇]⁴⁻: An Exception from Group 14 Endohedral Clusters

Graduate Student: Chad Studvick

Mentor: Dr. Ivan Popov

Group 14 endohedral clusters containing a metal center inside usually possess a single cage topological structure. A recently reported [Pt@Sn₁₇]⁴⁻ is found to exhibit an unexpected single-metal-filled double-cage framework, representing the largest group 14 intermetalloid cluster encapsulating a single transition metal atom. DFT calculations show that the capsule-like architecture of [Sn₁₇]⁴⁻, similar to that found in the previously reported [Pt₂@Sn₁₇]⁴⁻, is unstable if filled with a single Pt atom and collapses to the title cluster upon geometry optimization. Deviation of the central Sn atom occurs due to the vibronic coupling as a consequence of pseudo-Jahn-Teller distortion leading to the bent C_s-symmetrical structure, in contrast to the more symmetrical D_2d cage previously reported in [Ni₂@Sn₁₇]⁴⁻.

This research was published in receiving the highest recognition from the reviewers and was selected as a VIP paper by the journal. In addition, it was chosen to be featured on the journal's .

Divergent Stabilities of Tetravalent Cerium, Uranium, and Neptunium Imidophosphorane Complexes

 Graduate student: Chad Studvick

Mentor:  Dr. Ivan A. Popov

DFT studies on the experimentally synthesized imidophosphorane complexes of Ce, U, and Np show that the cathodically shifted M^4+/3+ redox potentials afforded by the strongly donating NPC ligands (NPC = [N=P^tBu(pyrr)₂]⁻; pyrr = pyrrolidinyl)) can be rationalized by their relative LUMO energy values, which can therefore be instrumental in guiding the synthesis of similar f-element complexes. The metal f-dominant LUMO of the U⁴⁺ species (+0.02 eV) resides appreciably higher in energy, i.e., by +1.10 eV and +0.56 eV from that of Ce⁴⁺ and Np⁴⁺ complexes. This indicates the following order in the capacity of these species to be reduced: Ce⁴⁺>Np⁴⁺>U⁴⁺, making trivalent [U³⁺(NPC)₄]⁻ complexes inaccessible.

The article describing collaborative work of and (Georgia Tech) groups is published in .