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Advancing the Fundamental Understanding of Organic Crystals through Electronic Structure Analysis

This research project, led by Tonglei Li at the University of Kentucky, aims to explore the molecular packing of organic crystals by analyzing intermolecular interactions and molecular conformations using quantum mechanical calculations and density functional theory (DFT). The study highlights the hydrogen-bonding motifs in 2-(phenylamino)nicotinic acid and investigates the impact of electron-withdrawing atoms on crystal structure. This fundamental understanding is crucial for controlling and predicting the packing and structural properties of organic crystals, with implications for various applications in pharmaceutical technology.

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Advancing the Fundamental Understanding of Organic Crystals through Electronic Structure Analysis

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  1. Towards Fundamental Understanding of Organic CrystalsTonglei Li, University of Kentucky, DMR 0449633 Molecular packing of organic crystals is a concerted result of intermolecular interaction and molecular conformation. Quantum mechanical calculation and electronic analysis by conceptual density functional theory (DFT) may offer the deep understanding of the root cause. For instance, 2-(phenylamino)nicotinic acid is found to form two hydrogen-bonding motifs in their crystal structures. Electronic Fukui functions suggest that the chain motif between carboxyl and pyridine N is preferred. By linking an electron-withdrawing atom, F, to various position of the phenyl ring, however, only the carboxyl hydrogen-bonding dimer is observed in the respective crystal structures (with one exception on the para-position where zwitterion is formed in the solid state).

  2. Towards Fundamental Understanding of Organic CrystalsTonglei Li, University of Kentucky, DMR 0449633 • There is a great need for investigating organic crystals from the fundamental viewpoint of electronic structure. Our effort by density functional theory is believed to impact on both control and prediction of molecular packing and crystal structure. • Synergetic efforts include: • Participating in research and education activities in NIPTE (National Institute of Pharmaceutical Technology and Education) • Participating in the IGERT and REU programs at University of Kentucky as co-Investigator (ChristinHollis is currently an IGERT fellow). • Sending students to PGSRM 41 • Offering a journal club of solid-state chemistry to graduate students • Giving two invited talks, one at Purdue University and another at the International Meeting on Crystal Engineering in China Haddijatou Bayo, center, poses a picture with students from the PI’s laboratory in front of her poster, Incorporating Dye in the Crystal Lattice. Ms. Bayo is a junior at Kentucky State University in engineering and conducted summer research with the PI. Also pictures are Hua Zhang (technician), Alessandra Mattei (graduate student), Christin Hollis (graduate student), and Rongsheng Zhao (postdoc scholar).

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