Researchers at the WPI-ICReDD have been at the forefront of these revolutionary advances in organic synthesis. To address these challenges, they created a cutting-edge computational tool, VLAS. Created by Nagoya University Associate Professor Wataru Matsuoka and Professor Satoshi Maeda, this cutting-edge system pinpoints the best phosphine ligands required to produce reactive alkyl ketone radicals, key intermediates for a variety of important chemical reactions.
The reactivity of these carbonyl-containing polymers opens the challenge of synthesizing alkyl ketones, which has been a longstanding challenge to chemists. We still have thousands of phosphine ligands yet to investigate. Conventional testing methods are a major time sink, and their chemical byproducts can negatively impact our environment. VLAS addresses these concerns with a cutting-edge predictive model. It predicts ligand’s electronic and steric features and provides a visual heat map focused on the most promising candidates.
The heat map produced by VLAS evaluated 38 phosphine ligands, ultimately leading the research team to select three candidates for experimental testing. Of these possibilities, tris(4-methoxyphenyl)[phosphine], or L4, was identified as the most promising ligand. Most importantly, it simply drives the one-electron reduction of ketones to form ketyl radicals. Ketyl radicals are key reactive intermediates in natural product synthesis as well as pharmaceutical chemistry.
To date, the majority of ketyl radical-generating methodologies have been optimized exclusively for aryl ketones. Yet, the direct synthesis of simple alkyl ketones has proven an enduring challenge for chemists. The results of this study present new techniques that can make this process much simpler.
Findings from this revolutionary study shook up the field of organic chemistry. The study’s findings, which were published in the Journal of the American Chemical Society, represent a major breakthrough in widely-used science.
“New alkyl ketone radical reactions discovered using predictive computational methods developed by WPI-ICReDD.” – WPI-ICReDD, Hokkaido University