Mechanistically guided workflow for relating complex reactive site topologies to catalyst performance in C–H functionalization reactions
Leveraging congested catalyst scaffolds has emerged as a key strategy for altering innate
substrate site-selectivity profiles in C–H functionalization reactions. Similar to enzyme active …
substrate site-selectivity profiles in C–H functionalization reactions. Similar to enzyme active …
[HTML][HTML] Using IR vibrations to quantitatively describe and predict site-selectivity in multivariate Rh-catalyzed C–H functionalization
EN Bess, DM Guptill, HML Davies, MS Sigman - Chemical science, 2015 - pubs.rsc.org
Achieving selective C–H functionalization is a significant challenge that requires
discrimination between many similar C–H bonds. Yet, reaction systems employing Rh2 …
discrimination between many similar C–H bonds. Yet, reaction systems employing Rh2 …
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 …
Correlating reactivity and selectivity to cyclopentadienyl ligand properties in Rh (III)-catalyzed C–H activation reactions: an experimental and computational study
T Piou, F Romanov-Michailidis… - Journal of the …, 2017 - ACS Publications
CpXRh (III)-catalyzed C–H functionalization reactions are a proven method for the efficient
assembly of small molecules. However, rationalization of the effects of cyclopentadienyl …
assembly of small molecules. However, rationalization of the effects of cyclopentadienyl …
Key selectivity controlling elements in rhodium-catalyzed C–H functionalization with donor/acceptor carbenes
Computational studies on the dirhodium (tetracarboxylate)-catalyzed C–H functionalization
with donor/acceptor carbenes reveal that the enantioselectivity and site-selectivity of this …
with donor/acceptor carbenes reveal that the enantioselectivity and site-selectivity of this …
[HTML][HTML] Multitask prediction of site selectivity in aromatic C–H functionalization reactions
Aromatic C–H functionalization reactions are an important part of the synthetic chemistry
toolbox. Accurate prediction of site selectivity can be crucial for prioritizing target compounds …
toolbox. Accurate prediction of site selectivity can be crucial for prioritizing target compounds …
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 …
Enantioselective intermolecular C–H functionalization of primary benzylic C–H bonds using ((aryl)(diazo) methyl) phosphonates
Y Naeem, BT Matsuo, HML Davies - ACS catalysis, 2023 - ACS Publications
Catalyst-controlled C–H functionalization using donor/acceptor carbenes has been shown to
be an efficient process capable of high levels of site control and stereocontrol. This study …
be an efficient process capable of high levels of site control and stereocontrol. This study …
Predictive Model for the [Rh2(esp)2]-Catalyzed Intermolecular C(sp3)–H Bond Insertion of β-Carbonyl Ester Carbenes: Interplay between Theory and Experiment
Intermolecular C (sp3)–H insertions of β-carbonyl ester dirhodium-carbenes are extremely
rare. Toward developing efficient reactions of these carbenes, a model for their insertion into …
rare. Toward developing efficient reactions of these carbenes, a model for their insertion into …
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 …