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Assessing greenness of chemical reactions and synthesis plans through posetic landscapes

: Restrepo, Guillermo; Stadler, Peter F.


ACS sustainable chemistry & engineering 4 (2016), Nr.4, S.2191-2199
ISSN: 2168-0485
Fraunhofer IZI ()
caffeine; chemical reaction; dominance degree; fitness landscape; partially ordered sets; prioritization; separability degree; sythesis plans

Chemical reactions can be prioritized according to either their attributes or according to properties of their substances. Such a prioritization can be extended to entire synthetic routes and thus makes it possible to assess synthesis plans and look for suitable reactions. The combination of properties of substances to evaluate objects such as chemical reactions or synthesis plans yields partial orders and defines fitness landscapes over the universe of chemical reactions. Three green chemistry examples are used to illustrate the approach: reactions of 3-benzyl-1,3-oxazinan-2-one using environmental information on their synthetic routes and for phenol and caffeine using environmental attributes of the involved substances.