ICReDD researchers recently published a perspective article in the journal Chemical Science summarizing examples of computer-guided chemical reaction development. This article does not include cases in which quantum chemical computations were used to optimize yields or selectivities based on existing experimental results. Instead this perspective focuses on research in which computational reaction prediction made large contributions to the development of new reactions.
This perspective is split into five sections covering the following topics:
1. Purpose and methods for using computational chemistry for reaction development
2. Predicting reaction paths using quantum chemical calculations
3. Examples of quantum chemical calculations contributing to reaction development
4. Development of new chemical reactions via automated reaction path searching
5. Challenges and outlook
This article is open access and can be viewed by everyone.
For details, please see the original article here:
Hiroki Hayashi, Satoshi Maeda, and Tsuyoshi Mita. DOI: 10.1039/D3SC03319H