A Priori Estimation of Organic Reaction Yields
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- A Priori Estimation of Organic Reaction Yields
- Emami, Fateme S.; Vahid, Amir; Wylie, Elizabeth K.; Szymkuc, Sara; Dittwald, Piotr; Molga, Karol; Grzybowski, Bartosz A.
- Issue Date
- WILEY-V C H VERLAG GMBH
- ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, v.54, no.37, pp.10797 - 10801
- 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. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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