Advances and applications in catalysis with earth-abundant metals

KMP Wheelhouse, RL Webster, GL Beutner - Organometallics, 2023 - ACS Publications
Transition-metal catalysis has revolutionized chemical synthesis, with the study and
implementation of new metal complexes and reaction types ubiquitous in both academic …

Revealing the Hidden Complexity and Reactivity of Palladacyclic Precatalysts: The P(o-tolyl)3 Ligand Enables a Cocktail of Active Species Utilizing the Pd(II)/Pd(IV) …

DR Husbands, T Tanner, AC Whitwood… - ACS …, 2024 - ACS Publications
The ligand, P (o-tolyl) 3, is ubiquitous in applied synthetic chemistry and catalysis,
particularly in Pd-catalyzed processes, which typically include Pd (OAc) 2 (most commonly …

Mechanistic Investigation of the Rhodium-Catalyzed Transfer Hydroarylation Reaction Involving Reversible C–C Bond Activation

MDR Lutz, S Roediger… - Journal of the …, 2023 - ACS Publications
Carbon–carbon (C–C) bonds are ubiquitous but are among the least reactive bonds in
organic chemistry. Recently, catalytic approaches to activate C–C bonds by transition metals …

How to Develop Organometallic Catalytic Reactions in the Pharmaceutical Industry

V Farina - Organic Process Research & Development, 2023 - ACS Publications
From a careful analysis of the recent literature, it seems clear that many transition-metal-
catalyzed processes used in API synthesis are developed without resorting to any kind of …

Reaction Kinetics using a Chemputable Framework for Data Collection and Analysis

BM Matysiak, D Thomas, L Cronin - Angewandte Chemie, 2024 - Wiley Online Library
Automated chemistry platforms have been widely explored, but many focus on fixed tasks for
chemical synthesis or analysis. However, a typical synthetic chemistry workflow utilizes both …

Combined Kinetic and Computational Analysis of the Palladium-Catalyzed Formylation of Aryl Bromides

G Rai, LJ Edwards, RL Greenaway, PW Miller… - ACS …, 2024 - ACS Publications
Aryl aldehydes are key synthetic intermediates in the manufacturing of active
pharmaceutical ingredients. They are generated on scale (> 1000 kg) through the palladium …

Combining Isothermal and Adiabatic Mode Experiments for Kinetic Constant Estimation: Application to the Hydrogenation of 5-(Hydroxymethyl) furfural (5-HMF)

S Leveneur - Industrial & Engineering Chemistry Research, 2024 - ACS Publications
In the vast majority, kinetic modeling is done under isothermal conditions. The benefit of the
adiabatic mode is using temperature as an online observable. Nevertheless, in the adiabatic …

RIPPLY: Real-TIme Parallel Progress AnaLYsis of Organic Reactions Using Near-Infrared Spectroscopy

R van Putten, K De Smet, L Lefort - Organic Process Research & …, 2023 - ACS Publications
High-throughput experimentation (HTE) is an important tool in pharmaceutical process
research and development. However, most of the current HTE workflows do not monitor …

Auto-VTNA: an automatic VTNA platform for determination of global rate laws

D Dalland, L Schrecker, KKM Hii - Digital Discovery, 2024 - pubs.rsc.org
The ability and desire to collect kinetic data has greatly increased in recent years, requiring
more automated and quantitative methods for analysis. In this work, an automated program …

Accelerated end-to-end chemical synthesis development with large language models

Y Ruan, C Lu, N Xu, J Zhang, J Xuan, J Pan, Q Fang… - 2024 - chemrxiv.org
The rapid emergence of large language model (LLM) technology presents significant
opportunities to facilitate the development of synthetic reactions. In this work, we leveraged …