Dr. Joseph West

Project Title: 
Curcuminoid Properties and Formation Mechanism; Formation Thermodynamics and Kinetics of Cyclodiphosphazanes and Cyclodisilazanes

These researchers are using MSI for two projects:

  • Curcuminoid Properties and Formation Mechanism: Naturally occurring curcuminoids have received plenty of attention for their purported medicinal properties and other biological activities. As such, significant interest and attention is given to synthetic analogues, with a focus on tuning structures to achieve desirable properties and, possibly, to correlate structural features with patterns in biological activities. These researchers are exploring a subclass of curcuminoid analogues containing a linking, alkyl ring in its structure. In addition, as the mechanism of formation for the formation of curcuminoids (via Claisen-Schmidt reaction) is not well-understood, they are exploring multiple pathways. This is especially important for asymmetric curcuminoids to potentially aid in their selective syntheses. This project is a collaboration with a synthetic group at UW-La Crosse.

  • Formation Thermodynamics and Kinetics of Cyclodiphosphazanes and Cyclodisilazanes: Four-membered ring systems of P, N, and Si present numerous electronic and structural possibilities through one simple structural motif. Cyclodiphosphazanes and the rarer cyclodisilazanes all contain the same four-membered ring with alternating elements and the all-important exo-amines in either a cis or trans conformation. While generally useful as transition metal ligands, that usefulness is muted by the lack of predictability in product isolation and the penchant for isomerization (cis to trans) that has been observed. Modeling the formation (kinetics and thermodynamics) and isomerization of these compounds via electronic structure calculations can provide insight into the underlying forces at work to aid in their design and achieve a greater outcome when they are implemented. These researchers use GAMESS software suite to carry out these calculations using DFT methods for structure optimizations and coupled cluster methods for subsequent single-point energy calculations.

Project Investigators

Sylvia Chase
Dr. Joseph West
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