We’re excited to announce our recent publication in Chemistry—A European Journal, where we’ve collaborated with David O’Hagan’s lab to explore and develop (g,g’,g’’’’-trifluoro)neopentyl (TFNP) aryl ethers. This study brings together synthetic and computational expertise to shed light on these novel compounds.
The synthetic route, expertly developed by the O’Hagan lab, involves reacting neopentyltosylate with phenols and thiophenols, leading to efficient production of TFNP aryl ethers. This innovative method expands the toolkit for introducing trifluorinated tert-butyl groups into organic molecules.
On our side, we conducted a detailed conformational analysis of the TFNP ether moiety, combining X-ray crystallography with computational modeling. Our findings revealed a consistent propeller-like conformation, a structural feature that is key to the stability and properties of these ethers. The preferred conformation, supported by both experimental results and computational predictions, enhances the hydrophilicity of these compounds compared to their tert-butyl analogues.
This collaborative effort underscores the importance of integrating synthetic and computational approaches to advance the understanding of TFNP ethers. Our research lays a solid foundation for future exploration of these compounds in agrochemical and pharmaceutical applications, and we look forward to seeing the impact of this work in the broader scientific community.
