Software tools for green and sustainable chemistry

Derbenev, Ivan N.; Twycross, Jamie; Dowden, James; Hirst, Jonathan D.

Abstract

In this review, we consider green chemistry metrics, related software tools, and the opportunities and challenges for their use in research laboratories. We provide an overview of state-of-the-art software designed both to aid researchers in planning and conducting chemical experiments and to assess sustainability of individual reactions and synthetic routes. The increasing digitalisation of research means that there is great opportunity for more extensive use of computational tools by synthetic chemists and for closer integration of green chemistry principles into the routine work of chemical laboratories. We discuss the scope for using software tools in the laboratory and assisting synthetic chemists in the adoption of green and sustainable chemistry approaches that are suitable for their specific purposes.

Citation

Derbenev, I. N., Twycross, J., Dowden, J., & Hirst, J. D. (2022). Software tools for green and sustainable chemistry. Current Opinion in Green and Sustainable Chemistry, 35, Article 100623. https://doi.org/10.1016/j.cogsc.2022.100623

• Journal Article Type: Review
• Acceptance Date: Mar 3, 2022
• Online Publication Date: Apr 4, 2022
• Publication Date: 2022-06
• Deposit Date: Apr 2, 2022
• Publicly Available Date: Apr 5, 2023
• Journal: Current Opinion in Green and Sustainable Chemistry
• Print ISSN: 2452-2236
• Publisher: Elsevier BV
• Peer Reviewed: Peer Reviewed
• Volume: 35
• Article Number: 100623
• DOI: https://doi.org/10.1016/j.cogsc.2022.100623
• Keywords: Management, Monitoring, Policy and Law; Process Chemistry and Technology; Waste Management and Disposal; Chemistry (miscellaneous); Catalysis
• Public URL: https://nottingham-repository.worktribe.com/output/7688028
• Publisher URL: https://www.sciencedirect.com/science/article/pii/S2452223622000359?via%3Dihub