Understanding Molecular Packing Using X-Ray Crystallography
Abstract
Foldamers are molecules that fold into predictable three-dimensional shapes. This project seeks to understand the relationship between foldamer shape, hydrogen bonds and the molecular packing mode. This research represents an interdisciplinary collaboration between KAIST, a research university in South Korea, and NSU. We solved the single crystal x-ray structure of a foldamer and expanded the molecular contacts using Mercury to understand how intermolecular hydrogen bonds influence the solid-state packing mode. Each foldamer has a helical shape and makes two N-H….O hydrogen bonds with molecules on the N-terminus, and also two N-H….O hydrogen bonds with molecules on the C-terminus, creating directional chains consistent with the spacegroup P21212. Hydrophobic packing is important along the orthogonal axes. This research demonstrates that the molecular packing mode of a foldamer is strongly influenced by the amount and position of intermolecular hydrogens bonds.
Faculty Sponsors
Dr. Russell Driver
Project Type
Event
Location
Alvin Sherman Library
Start Date
4-3-2024 12:30 PM
End Date
4-4-2024 1:30 PM
Understanding Molecular Packing Using X-Ray Crystallography
Alvin Sherman Library
Foldamers are molecules that fold into predictable three-dimensional shapes. This project seeks to understand the relationship between foldamer shape, hydrogen bonds and the molecular packing mode. This research represents an interdisciplinary collaboration between KAIST, a research university in South Korea, and NSU. We solved the single crystal x-ray structure of a foldamer and expanded the molecular contacts using Mercury to understand how intermolecular hydrogen bonds influence the solid-state packing mode. Each foldamer has a helical shape and makes two N-H….O hydrogen bonds with molecules on the N-terminus, and also two N-H….O hydrogen bonds with molecules on the C-terminus, creating directional chains consistent with the spacegroup P21212. Hydrophobic packing is important along the orthogonal axes. This research demonstrates that the molecular packing mode of a foldamer is strongly influenced by the amount and position of intermolecular hydrogens bonds.
