Craig Butts, Bristol University: 3D Chemical Structure Elucidation - A journey in NMR, computation and a little (machine?) learning

When: Mon, 14.6.2021, 16:00

Where: Online

Interpreting NMR spectra has become somewhat of an art form in chemistry, particularly when applied to molecular structure elucidation. Skilled practitioners will often pore over several, often complex, NMR spectra for hours, days and even weeks to work out the connectivity (2D structure), stereochemistry and conformation (3D structure) of challenging new molecules. Our team develop tools that help with the steps in this process: creating new NMR experiments that provide different or more quantitative information than existing methods; applying quantum chemical calculations (usually DFT) to accurately predict the NMR properties of candidate molecular structures; developing machine learning tools that can accelerate predictions by 10,000-fold and thus potentially allow us to screen hundreds of thousands of molecular structures to find good fits to the experimental NMR spectra. The potential (and limits!) of these approaches will be illustrated by the case of the structure reassignment of the baulamycin natural products - molecules with nearly 1 billion potential 3D geometries - which we solved by combining elegant synthesis with quantitative NMR and computational methods.

Prof. Dr. Craig Butts

Professor of Structural and Mechanistic Chemistry, Director of Chemical NMR

School of Chemistry, Bristol University,

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Meeting-ID: 925 7667 2420
Code: 891211
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Craig Butts (Copyright: Butts)