Radical chain initiation strategies are fundamental to the synthesis of small molecule drugs and macromolecular materials. Here a general, thermally driven and scalable method for reductive initiation...

Radical chain initiation strategies are fundamental to the synthesis of small molecule drugs and macromolecular materials. Here a general, thermally driven and scalable method for reductive initiation...

PhD Project - Advancing Noncovalent Catalysis: Synergistic Approaches with Quantum Chemistry and Machine Learning at The University of Manchester, listed on FindAPhD.com

PhD Project - (EPSRC CASE) Elevating Matched Molecular Pair Analysis with AI at The University of Manchester, listed on FindAPhD.com

This work reports a computational-aided design driven approach towards chiral chalcogen-bond donor structures able to accomplish the still unprecedented, highly challenging asymmetric chalcogen-bonding catalysis. Optimisation of the chiral central backbone in rather simple bistriazole-bistelluride-based structures to effect a bidentate binding to Lewis basic substrates was performed, leading to the identification of (R,R)-1,3-diamino cyclohexane moiety as appropriate chiral spacer. While no binding was observed for other chiral central backbones, a moderate affinity to chloride anion as model substrate was recorded for the optimised neutral, bidentate system (Ka ~50-60 M-1 in THF-d8), for which key binding features were further revealed upon computational analysis on the corresponding catalyst-chloride complex. Hence, a chiral induction using chalcogen-bond as main activation was achieved for the first time, reaching enantioselectivities of up to 11:89 e.r. (78% ee) in the chosen test anion-binding benchmark Reissert-type reaction of (iso)quinolines.

The targeted photoactivation of periodate provides a novel and operationally straightforward method for accessing oxenoid-type reactivity. Computational studies have revealed a geometric transition i...

Corin C. Wagen and Jonathon E. Vandezande (2024) Highlighted by Jan Jensen While this is an interesting paper, a cursory reading (like the o...

In this DFT-based study, we investigate a bidentate hypervalent iodine(III)-based system that has already undergone experimental validation. Additionally, we explore various binding-modes, functional...

Beilstein Journal of Organic Chemistry

Stereoselective alkene 1,2-difunctionalization is a privileged strategy to access three-dimensional C(sp3)-rich chiral molecules from readily available “flat” carbon feedstocks. State-of-the-art appro...