Organic reaction mechanism classification using machine learning

J Burés, I Larrosa - Nature, 2023 - nature.com
A mechanistic understanding of catalytic organic reactions is crucial for the design of new
catalysts, modes of reactivity and the development of greener and more sustainable …

The catalytic formation of atropisomers and stereocenters via asymmetric Suzuki–Miyaura couplings

G Hedouin, S Hazra, F Gallou, S Handa - ACS catalysis, 2022 - ACS Publications
Although Suzuki–Miyaura cross-coupling is one of the most convenient and well-developed
cross-coupling reactions, its applications to the asymmetric version to deliver highly …

Computational mechanistic study in organometallic catalysis: Why prediction is still a challenge

N Fey, JM Lynam - Wiley Interdisciplinary Reviews …, 2022 - Wiley Online Library
Although computational contributions to the understanding of organometallic homogeneous
catalysts have become fairly routine, a step‐change in the application of computational …

Cobalt (III)-catalyzed asymmetric ring-opening of 7-oxabenzonorbornadienes via indole C–H functionalization

Y Zheng, WY Zhang, Q Gu, C Zheng, SL You - Nature Communications, 2023 - nature.com
Asymmetric ring-opening of 7-oxabenzonorbornadienes is achieved via Co-catalyzed indole
C–H functionalization. The utilization of chiral Co-catalyst consisting of a binaphthyl-derived …

Alkyl sulfinates as cross-coupling partners for programmable and stereospecific installation of C(sp3) bioisosteres

M Zhou, J Tsien, R Dykstra, JME Hughes, BK Peters… - Nature …, 2023 - nature.com
In recent years, a variety of cycloalkyl groups with quaternary carbons, in particular
cyclopropyl and cyclobutyl trifluoromethyl groups, have emerged as promising bioisosteres …

Heavy-atom kinetic isotope effects: primary interest or zero point?

HJA Dale, AG Leach… - Journal of the American …, 2021 - ACS Publications
Chemists have many options for elucidating reaction mechanisms. Global kinetic analysis
and classic transition-state probes (eg, LFERs, Eyring) inevitably form the cornerstone of any …

Role of noncovalent interactions in inducing high enantioselectivity in an alcohol reductive deoxygenation reaction involving a planar carbocationic intermediate

S Ghosh, A Changotra, DA Petrone… - Journal of the …, 2023 - ACS Publications
The involvement of planar carbocation intermediates is generally considered undesirable in
asymmetric catalysis due to the difficulty in gaining facial control and their intrinsic stability …

Chelation enables selectivity control in enantioconvergent Suzuki–Miyaura cross-couplings on acyclic allylic systems

V Stojalnikova, SJ Webster, K Liu, SP Fletcher - Nature Chemistry, 2024 - nature.com
Abstract Asymmetric Suzuki–Miyaura cross-couplings with aryl boronic acids and allylic
electrophiles are a powerful method to convert racemic mixtures into enantioenriched …

The first-row transition metal-catalysed enantioconvergent radical Suzuki–Miyaura C (sp 3)–C coupling of racemic alkyl halides

L Liu, CJ Yang, ZL Li, QS Gu, XY Liu - Green Chemistry, 2024 - pubs.rsc.org
The enantioconvergent radical Suzuki–Miyaura cross-coupling of racemic alkyl halides
represents a powerful approach for the construction of valuable C (sp3)–C bonds. In this …

Scale-Up of a Rh-Catalyzed Asymmetric sp3–sp2 Suzuki–Miyaura-Type Reaction

L Cunningham, MS Portela… - … Process Research & …, 2022 - ACS Publications
Csp2–Csp2 Suzuki–Miyaura couplings (SMCs) are ubiquitous in the synthesis of small
molecules, but analogous Csp2–Csp3 bond-forming SMCs are rare, especially asymmetric …