Electronic control over site-selectivity in hydrogen atom transfer (HAT) based C (sp 3)–H functionalization promoted by electrophilic reagents
M Galeotti, M Salamone, M Bietti - Chemical Society Reviews, 2022 - pubs.rsc.org
The direct functionalization of C (sp3)–H bonds represents one of the most investigated
approaches to develop new synthetic methodology. Among the available strategies for …
approaches to develop new synthetic methodology. Among the available strategies for …
Leveraging Regio- and Stereoselective C(sp3)–H Functionalization of Silyl Ethers to Train a Logistic Regression Classification Model for Predicting Site-Selectivity …
The C–H functionalization of silyl ethers via carbene-induced C–H insertion represents an
efficient synthetic disconnection strategy. In this work, site-and stereoselective C (sp3)–H …
efficient synthetic disconnection strategy. In this work, site-and stereoselective C (sp3)–H …
Mechanistic Inference from Statistical Models at Different Data-Size Regimes
DM Lustosa, A Milo - ACS Catalysis, 2022 - ACS Publications
The chemical sciences are witnessing an influx of statistics into the catalysis literature.
These developments are propelled by modern technological advancements that are leading …
These developments are propelled by modern technological advancements that are leading …
Running Wild through Dirhodium Tetracarboxylate-Catalyzed Combined CH (C)-Functionalization/Cope Rearrangement Landscapes: Does Post-Transition-State …
W Guo, DJ Tantillo - Journal of the American Chemical Society, 2024 - ACS Publications
A special type of C–H functionalization can be achieved through C–H insertion combined
with Cope rearrangement (CHCR) in the presence of dirhodium catalysts. This type of …
with Cope rearrangement (CHCR) in the presence of dirhodium catalysts. This type of …
Highly Selective C(sp3)–H Bond Oxygenation at Remote Methylenic Sites Enabled by Polarity Enhancement
S Sisti, M Galeotti, F Scarchilli… - Journal of the …, 2023 - ACS Publications
A detailed study on the C (sp3)–H bond oxygenation reactions with H2O2 catalyzed by the
[Mn (OTf) 2 (TIPSmcp)] complex at methylenic sites of cycloalkyl and 1-alkyl substrates …
[Mn (OTf) 2 (TIPSmcp)] complex at methylenic sites of cycloalkyl and 1-alkyl substrates …
Deep learning metal complex properties with natural quantum graphs
Machine learning can make a strong contribution to accelerating the discovery of transition
metal complexes (TMC). These compounds will play a key role in the development of new …
metal complexes (TMC). These compounds will play a key role in the development of new …
Reaction-Agnostic Featurization of Bidentate Ligands for Bayesian Ridge Regression of Enantioselectivity
Chiral ligands are important components in asymmetric homogeneous catalysis, but their
synthesis and screening can be both time-consuming and resource-intensive. Data-driven …
synthesis and screening can be both time-consuming and resource-intensive. Data-driven …
Locking the Conformation of a Paddlewheel Rhodium Complex: Design, Synthesis, and Applications in Catalytic Nitrene Transfers
The exponential proliferation of conformers makes it impossible to examine the entire
population in most systems. Controlling conformational ensembles is thus pivotal in many …
population in most systems. Controlling conformational ensembles is thus pivotal in many …
C−H Activation of Unbiased C(sp3)−H Bonds: Gold(I)‐Catalyzed Cycloisomerization of 1‐Bromoalkynes**
R Miguélez, N Semleit… - Angewandte Chemie …, 2023 - Wiley Online Library
Selective functionalization of non‐activated C (sp3)− H bonds is a major challenge in
chemistry, so functional groups are often used to enhance reactivity. Here, we present a gold …
chemistry, so functional groups are often used to enhance reactivity. Here, we present a gold …
Deconvoluting Nonlinear Catalyst–Substrate Effects in the Intramolecular Dirhodium-Catalyzed C–H Insertion of Donor/Donor Carbenes Using Data Science Tools
LW Souza, BR Miller, RC Cammarota, A Lo… - ACS …, 2023 - ACS Publications
Interactions between catalysts and substrates can be highly complex and dynamic, often
complicating the development of models to either predict or understand such processes. A …
complicating the development of models to either predict or understand such processes. A …