Towards Fundamental Understanding of Organic Crystals Tonglei Li (University of Kentucky) DMR 0449633 Understanding intermolecular interactions of organic crystals is important for predicting molecular packing and consequently controlling the crystal formation of many important organics including pharmaceuticals. We have resorted to quantum mechanical methods, particularly the density functional theory (DFT), for analyzing the electronic structure of organic crystals. We are spearheading the utilization and development of novel DFT-based concepts for discovering the underlying mechanism of molecular interactions in the solid state. One recent discovery is a new function that we call Crystallization Force for describing the locality of intermolecular interactions. Our studies will eventually lead to prediction and design of new solid-state structures and materials of biological, pharmaceutical and chemical importance. Electronic structures of aspirin single crystal. Red, blue, and gray isosurfaces denote nucleophilic and electrophilic electronic Fukui functions, and electron density, respectively. Crystallization forces are marked by arrows to signify both direction and magnitude.
Transcript
Towards Fundamental Understanding of Organic Crystals
Tonglei Li (University of Kentucky) DMR 0449633
Understanding intermolecular interactions of organic crystals is important for predicting molecular packing and consequently controlling the crystal formation of many important organics including pharmaceuticals. We have resorted to quantum mechanical methods, particularly the density functional theory (DFT), for analyzing the electronic structure of organic crystals. We are spearheading the utilization and development of novel DFT-based concepts for discovering the underlying mechanism of molecular interactions in the solid state. One recent discovery is a new function that we call Crystallization Force for describing the locality of intermolecular interactions. Our studies will eventually lead to prediction and design of new solid-state structures and materials of biological, pharmaceutical and chemical importance.
Tonglei Li, Further Understanding of the Thermal Motions of Atoms in Aspirin and Acetaminophen Crystals with Conceptual Density Functional Theory, Crystal Growth and Design, 8:1110-1112, 2008
Clare Aubrey-Medendorp, Matthew J. Swadley, and Tonglei Li, The Polymorphism of Indomethacin: An Analysis by Density Functional Theory Calculations, Pharmaceutical Research, 25:953-959, 2008
Tonglei Li, Understanding the Polymorphism of Aspirin with Electronic Calculations, Journal of Pharmaceutical Sciences, 96:755-760, 2007
Electronic structures of aspirin single crystal. Red, blue, and gray isosurfaces denote nucleophilic and electrophilic electronic Fukui functions, and electron density, respectively. Crystallization forces are marked by arrows to signify both direction and magnitude.
We believe the research will open a new avenue for investigating organic crystals from the fundamental aspect of electronic structure. Our efforts will make a unique and perhaps a decisive contribution to the prediction of crystal structures.
Other related efforts include:
1.Participating in the IGERT program at University of Kentucky (Christin Hollis is currently an IGERT fellow).
2.Obtaining a graduate fellowship for Clare Medendorp, a Kentucky native.
3.Sending students to MOSSCS XIX
4.Joining a local team to apply for an REU site.
5.Purchasing a DSC and a TGA through a University’s competition.
6.Offering a journal club of solid-state chemistry to graduate students
7.Giving two invited talks, one at Georgetown University and another at the AAPS Arden Conference
Towards Fundamental Understanding of Organic Crystals
Tonglei Li (University of Kentucky) DMR 0449633
Students from the PI’s group poses a picture with Dr. Bernstein during MOSSCS (Midwest Organic Solid-State Chemistry Symposium) XIX held June 13-14, 2008, at Kansas State University. During the meeting Sihui Long and Clare Medendorp (first and third from the left) gave podium presentations of their research, respectively.
Katie Theiss, an undergraduate student and a Kentucky native, conducted summer research in the PI’s lab. She poses a picture with Tonglei Li in front of her poster, Polymorphism of 2-Hydroxynicotinic Acid, during the Grand Finale of Summer Research Program at the University.
