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- Title
A Priori Estimation of Organic Reaction Yields.
- Authors
Emami, Fateme S.; Vahid, Amir; Wylie, Elizabeth K.; Szymkuć, Sara; Dittwald, Piotr; Molga, Karol; Grzybowski, Bartosz A.
- Abstract
A thermodynamically guided calculation of free energies of substrate and product molecules allows for the estimation of the yields of organic reactions. The non-ideality of the system and the solvent effects are taken into account through the activity coefficients calculated at the molecular level by perturbed-chain statistical associating fluid theory (PC-SAFT). The model is iteratively trained using a diverse set of reactions with yields that have been reported previously. This trained model can then estimate a priori the yields of reactions not included in the training set with an accuracy of ca. ±15 %. This ability has the potential to translate into significant economic savings through the selection and then execution of only those reactions that can proceed in good yields.
- Subjects
CHEMICAL yield; ORGANIC reaction mechanisms; CHEMICAL reactions; ORGANIC chemistry research; CHEMICAL research
- Publication
Angewandte Chemie, 2015, Vol 127, Issue 37, p10947
- ISSN
0044-8249
- Publication type
Article
- DOI
10.1002/ange.201503890