Oral Session 3
Tuesday, March 30, 2021 | 13:00-14:30 EDT | Go to About Oral Sessions to learn more about the session format.
Session Chair: Sharon Ashbrook (University at St. Andrews)
Invited Speakers & Abstracts
Measurements of Residual Chemical Shift Anisotropies from a Liquid Crystalline Phase and their Application to Structural Elucidation of Natural Products
The oligopeptide AAKLVFF has been proposed as a liquid crystalline based alignment medium, which enables the measurements of residual dipolar couplings (RDCs) of organic molecules in methanol. In this talk, I will present our recently proposed method for the measurement of residual chemical shift anisotropies (RCSAs) in AAKLVFF phases. This method does not require any special instruments, devices, or correction during postacquisition data analysis and thus can be easily applied in any chemistry laboratory. To illustrate the potential of this method, we verified the relative configurations of four known natural products belonging to different structural classes. Furthermore, we applied this method to establish the relative configuration of two challenging natural products, one of which is a symmetric organic compound.
NMR metabolomics: beyond 1D proton spectra
NMR metabolomics has gained recognition in many fields such as health, pharmaceutical, plant or food sciences, thanks to major developments in sample preparation and data processing. However, most applications rely on 1D <sup>1</sup>H NMR and do not take advantage of the fantastic variety of data acquisition methods that NMR has to offer. We will describe how NMR metabolomics can build upon recent methodological developments to become more sensitive and better resolved. Recent results will be presented, such as the integration of fast 2D spectroscopy in NMR metabolomics workflows, and the first hyperpolarized <sup>13</sup>C NMR metabolomics study at natural abundance. We will discuss further perspectives to make NMR metabolomics more accessible with benchtop NMR, and more integrated with other analytical methods.
Linking Structure and Function in Photoresponsive Materials by Solid-State NMR Spectroscopy
Molecular photoswitches undergo reversible structural changes in response to light and have potential applications including drug delivery and release, energy conversion and storage and data storage. However, a major challenge in the solid state is that dense crystal structures lack the space required for light-induced changes in molecular geometry. A potential solution is to use metal-organic frameworks (MOFs) where photoswitches are confined within the pores but have sufficient space for light-induced structural changes. In this talk I will show how solid-state NMR can be used to probe the structure of MOF-photoswitch composites. This provides insight into the local structure and dynamics within the pores to give an understanding of what structural features can be tailored to optimise the material properties.