Neutral chiral bidentate tellurium-triazoles for enantioselective non-covalent chalcogen-bonding catalysis - Nature Communications

Chalcogen-bonding has garnered significant interest in the field of non-covalent catalysis, providing new possibilities through σ-hole interactions, but advancement in enantioselective catalysis has b...

nature.com

Synthesis of Macrocyclic Peptides via Photochemical Radical Thiol–yne Reaction

Peptide macrocyclization offers a versatile method for enhancing peptide stability, cell permeability, and biological activity. Herein, we report a radical-mediated, thiol–yne process for peptide macr...

pubs.acs.org

Neutral chiral bidentate tellurium-triazoles for enantioselective non-covalent chalcogen-bonding catalysis - Nature Communications

Chalcogen-bonding has garnered significant interest in the field of non-covalent catalysis, providing new possibilities through σ-hole interactions, but advancement in enantioselective catalysis has b...

nature.com

In silico Catalyst Design Within Asymmetric Organocatalysis

This chapter focuses on the fundamental design principles that guide computational studies in asymmetric organocatalysis, emphasizing key concepts such as transition state theory, the Curtin–Hammett ....

onlinelibrary.wiley.com

Reductive radical chain initiation through the thermal generation of carbon dioxide radical anion - Nature Synthesis

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...

nature.com

Reductive radical chain initiation through the thermal generation of carbon dioxide radical anion - Nature Synthesis

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...

nature.com

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

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

findaphd.com

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

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

findaphd.com

Computational-aided Design of Neutral Chiral Bidentate Tellurium-Triazoles for Enantioselective Chalcogen-Bonding Catalysis

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.

chemrxiv.org

Oxenoid Reactivity Enabled by Targeted Photoactivation of Periodate

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...

onlinelibrary.wiley.com

The vDZP Basis Set Is Effective For Many Density Functionals

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

compchemhighlights.org

Computational Design of Bidentate Hypervalent Iodine Catalysts in Halogen Bond‐Mediated Organocatalysis

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...

chemistry-europe.onlinelibrary.wiley.com

Computational design for enantioselective CO2 capture: asymmetric frustrated Lewis pairs in epoxide transformations

Beilstein Journal of Organic Chemistry

beilstein-journals.org

General Alkene 1,2-syn-Cyano-Hydroxylation Procedure Via Electrochemical Activation of Isoxazoline Cycloadducts

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...

pubs.acs.org