A brief introduction to chemical reaction optimization

CJ Taylor, A Pomberger, KC Felton, R Grainger… - Chemical …, 2023 - ACS Publications
From the start of a synthetic chemist's training, experiments are conducted based on recipes
from textbooks and manuscripts that achieve clean reaction outcomes, allowing the scientist …

Pd-catalyzed cross-couplings: On the importance of the catalyst quantity descriptors, mol% and ppm

CS Horbaczewskyj, IJS Fairlamb - Organic Process Research & …, 2022 - ACS Publications
This Review examines parts per million (ppm) palladium concentrations in catalytic cross-
coupling reactions and their relationship with mole percentage (mol%). Most studies in …

Reductive coupling of nitroarenes and HCHO for general synthesis of functional ethane-1, 2-diamines by a cobalt single-atom catalyst

JL Sun, H Jiang, PH Dixneuf… - Journal of the American …, 2023 - ACS Publications
Despite the extensive applications, selective and diverse access to N, N′-diarylethane-1, 2-
diamines remains, to date, a challenge. Here, by develo** a bifunctional cobalt single …

Incorporating synthetic accessibility in drug design: Predicting reaction yields of suzuki cross-couplings by leveraging abbvie's 15-year parallel library data set

P Raghavan, AJ Rago, P Verma… - Journal of the …, 2024 - ACS Publications
Despite the increased use of computational tools to supplement medicinal chemists'
expertise and intuition in drug design, predicting synthetic yields in medicinal chemistry …

Calibration-free reaction yield quantification by HPLC with a machine-learning model of extinction coefficients

MA McDonald, BA Koscher, RB Canty, KF Jensen - Chemical Science, 2024 - pubs.rsc.org
Reaction optimization and characterization depend on reliable measures of reaction yield,
often measured by high-performance liquid chromatography (HPLC). Peak areas in HPLC …

High‐Throughput Diversification of Complex Bioactive Molecules by Accelerated Synthesis in Microdroplets

KH Huang, NM Morato, Y Feng… - Angewandte Chemie, 2023 - Wiley Online Library
Late‐stage diversification of drug molecules is an important strategy in drug discovery that
can be facilitated by reaction screening using high‐throughput experimentation. Here we …

Controlling Reactivity and Selectivity in the Mizoroki–Heck Reaction: High Throughput Evaluation of 1, 5-Diaza-3, 7-Diphosphacyclooctane Ligands

ES Isbrandt, DE Chapple, NTP Tu… - Journal of the …, 2024 - ACS Publications
We report a high throughput evaluation of the Mizoroki–Heck reaction of diverse olefin
coupling partners. Comparison of different ligands revealed the 1, 5-diaza-3, 7 …

An automated electrochemical flow platform to accelerate library synthesis and reaction optimization

E Rial‐Rodríguez, JD Williams, D Cantillo… - Angewandte …, 2024 - Wiley Online Library
Automated batch and flow setups are well‐established for high throughput experimentation
in both thermal chemistry and photochemistry. However, the development of automated …

The Formal Cross‐Coupling of Amines and Carboxylic Acids to Form sp3–sp3 Carbon–Carbon Bonds

Z Zhang, T Cernak - Angewandte Chemie, 2021 - Wiley Online Library
We have developed a deaminative–decarboxylative protocol to form new carbon (sp3)–
carbon (sp3) bonds from activated amines and carboxylic acids. Amines and carboxylic …

Parallel multi-droplet platform for reaction kinetics and optimization

NS Eyke, TN Schneider, B **, T Hart, S Monfette… - Chemical …, 2023 - pubs.rsc.org
We present an automated droplet reactor platform possessing parallel reactor channels and
a scheduling algorithm that orchestrates all of the parallel hardware operations and ensures …