Kelling Donald of the University of Richmond is supported by a CAREER award from the Theory, Models and Computational Chemistry program in the Chemistry Division for computational research in pursuit of a fundamental understanding of the relationship between bonding preferences in molecules (with metal halides as the systems of choice) and the structural preferences in the oligomers and extended solids they condense to form. The overarching goal is to elucidate how molecules carry the data that allow them to decide with such amazing precision the structure type preferences of their extended solids. The set of di- and tri-halides and hydrides of the main group and d-block metals are the systems of choice for this project. This fundamental research is complimented by applied investigations of halogen bonding by metal halides and a joint theory-synthesis project that targets a novel class of sandwich complexes that exhibit bending trends analogous to the bending patterns observed in the group 2 metal dihalides.
The prediction of structure of the even simplest crystalline solids from knowledge of their chemical composition is a grand-challenge for theoretical chemistry. This research program is accomplished with the full involvement of undergraduates at all levels of the research endeavor (from conceptualization to publication). The Donald research group collaborates with the Richmond Math-Science Investigators program and area high schools to broaden the pipeline of students from underrepresented groups entering college and pursuing degrees in the sciences.
