Matthew King and Adam Colson, assistant professors in the Department of Chemistry and Biochemistry, along with Materials Science and Engineering doctoral candidate Jenny Fothergill, published an article in the journal Crystal Growth and Design. The article is to be featured on the cover of the January 2021 issue of the journal, and is titled “Cataloguing the Energetic Contributions to the Supramolecular Assembly of para-Substituted N,N′-Diphenylureas and Their Organometallic Derivatives in the Solid State: A Density Functional Theory Approach.”
An excerpt from the publication’s abstract reads: “Crystal engineering relies on the predictability of the elaborate interplay of cohesive and conformational energies driven by both intra- and intermolecular interactions of the constituent molecules. In an effort to better understand these influences on crystal packing of p-substituted N,N′-diphenylureas (pDPUs) and organometallic derivatives, we present a detailed computational investigation of pDPU species utilizing solid-state density functional theory (DFT), and demonstrate the applicability of predictive supramolecular synthons applied towards growth of related organometallic complexes. […] The results of the holistic DFT investigation show a relationship between gas-phase and solid-state conformations, and also presents evidence of mechanisms leading to deviations in predicted crystallization behaviors based on the balance of intra- and intermolecular interactions.
[…] An inclusive computational categorization of DPU-based systems in complement to experimental data will aid in the advancement of design rules for patterned crystal growth of DPU and related systems for the development of innovative materials having unique solid-state properties.”
The article can be read here: https://pubs.acs.org/doi/10.1021/acs.cgd.0c01386