Quantum chemical calculations for reaction prediction in the development of synthetic methodologies-Reference-Cited by-同舟云学术

Quantum chemical calculations for reaction prediction in the development of synthetic methodologies

Published:2023 Issue:42 Volume:14 Page:11601-11616
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Hayashi Hiroki¹²^ORCID,Maeda Satoshi¹²³^ORCID,Mita Tsuyoshi¹²^ORCID

Affiliation:

1. Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo, Hokkaido, 001-0021, Japan

2. JST-ERATO, Maeda Artificial Intelligence in Chemical Reaction Design and Discovery Project, Kita 10, Nishi 8, Kita-ku, Sapporo, Hokkaido, 060-0810, Japan

3. Department of Chemistry, Faculty of Science, Hokkaido University, Kita 10, Nishi 8, Kita-ku, Sapporo, Hokkaido, 060-0810, Japan

Abstract

This perspective showcases how quantum chemical calculations drive predictive strategies to explore unknown reactions, catalysts, and synthetic routes toward complex molecules in synthetic methodology development.

Funder

Japan Society for the Promotion of Science

Exploratory Research for Advanced Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/SC/D3SC03319H

Reference134 articles.

1. C–H bond activation enables the rapid construction and late-stage diversification of functional molecules

2. Analysis of Past and Present Synthetic Methodologies on Medicinal Chemistry: Where Have All the New Reactions Gone?