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Grzybowski, Bartosz A.
School of Natural Science
Research Interests
  • Nano science
  • Nanomaterials
  • Programmable Reactions
  • Chemical Networks
  • Cellular Dynamics

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A Priori Estimation of Organic Reaction Yields

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Title
A Priori Estimation of Organic Reaction Yields
Author
Emami, Fateme S.Vahid, AmirWylie, Elizabeth K.Szymkuc, SaraDittwald, PiotrMolga, KarolGrzybowski, Bartosz A.
Issue Date
2015-09
Publisher
WILEY-V C H VERLAG GMBH
Citation
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, v.54, no.37, pp.10797 - 10801
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. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
URI
https://scholarworks.unist.ac.kr/handle/201301/16601
URL
http://onlinelibrary.wiley.com/doi/10.1002/anie.201503890/abstract;jsessionid=05FAEFECCBA8D9630B4BED24225D2726.f04t03
DOI
10.1002/anie.201503890
ISSN
1433-7851
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