Current projects for first-year undergraduates

Yee Group

The Yee group is interested in synthesizing and characterizing molecule-based magnetic materials. One scaffold for achieving this is a network solid consisting of V(II) cations, containing three unpaired electrons, bridged by organic radical anions, each containing an unpaired electron. By varying the properties of the organic radical, we have prepared families of magnets whose magnetic ordering temperatures are highly reproducible. Correlation of the structure and electronic properties of the radicals, as determined by DFT calculations, electrochemistry and spectroscopy, with those of the resulting magnet, provide us with insight into the factors that determine the magnetic ordering temperature.

In this project, we have previously prepared and characterized 1-naphthyl- and 2-naphthyltricyanoethylene and used these as the immediate precursors to the organic radical anions. These yield magnets that order at 130 K and 185 K respectively. DFT calculations have provided us with ground state geometries and rotational barriers (about the dihedral between the naphthyl group and the olefin) of the neutral and radical anions, and gas phase electron affinities of the neutral molecules. To probe the relative importance of electronic effects vs. steric effects, we propose to synthesize and characterized the corresponding tetrahydronaphthyl species and to obtain the analogous computational data. The student will first repeat the calculations on the 1- and 2-naphthyl to benchmark their calculations and then repeat the calculations for the new acceptors. The latter are being prepared in the lab concurrently.

Figure 1. 1-napthyl and 2-naphthyl tricyanoethylenes
Figure 2. 1-tetrahydronaphthyl and 2-tetrahydronaphthyl

Contact
Prof. Gordon Yee
gyee@vt.edu
2103 Hahn Hall South

Etzkorn Group

"Conformational Analysis of Collagen Haloalkene Mimics"

Details coming soon.

Contact
Prof. Felicia Etzkorn
fetzkorn@vt.edu
209 Davidson Hall

Dorn Group

"DFT Computation of the Polarizability of Five-Fold Symmetry C90, C100, and C120 Fullerenes"

Details coming soon.

Contact
Prof. Harry Dorn
hdorn@vtc.vt.edu
156A Davidson Hall

A. Morris Group

We have developed a one-of-a-kind, metal-organic framework (MOF) DDV for the photo-controlled release of therapeutics with simultaneous breakdown of the carrier into small molecules. The design involves a photo-responsive MOF loaded with chemotherapeutic drug cargo and coated with a functionalized polymer that facilitates preferential delivery to breast cancer cells over healthy cells. Such a design will not only eliminate off-target drug side effects but will also provide a user-controlled platform for modulating drug release over a certain treatment period through the use of light. This research has the potential to improve the safety of chemotherapy agents by delivering the drugs selectively to tumors, which will redefine the patient experience and make chemotherapy a much more reasonable option of care for the treatment of breast cancer. 

Click here for the full-length project background and description.

Contact
Prof. Amanda Morris
ajmorris@vt.edu
321 Davidson Hall

Merola Group

We have found that compounds such as the one pictured below are effective as both catalysts for a number of important transformations needed in the synthesis of pharmaceuticals, but they themselves can also act as pharmaceuticals! In the case shown, they are actually active anti-microbials against methicillin resistant Staph. aureus, MRSA. Calculations will involve building the molecules in WebMO, calculating optimum structures, and comparing structures that show activity for defining characteristics. 

Contact
Prof. Joe Merola
jmerola@vt.edu
3109 Hahn Hall South

Deck Group

"Perfluoroarylated Cyclopentadienee Tautomer Thermochemistry — Theory and Experiment"

Click here to view the project background and description.

Contact
Prof. Paul Deck
pdeck@vt.edu
2101 Hahn Hall South