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DC Field | Value | Language |
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dc.citation.endPage | 10801 | - |
dc.citation.number | 37 | - |
dc.citation.startPage | 10797 | - |
dc.citation.title | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | - |
dc.citation.volume | 54 | - |
dc.contributor.author | Emami, Fateme S. | - |
dc.contributor.author | Vahid, Amir | - |
dc.contributor.author | Wylie, Elizabeth K. | - |
dc.contributor.author | Szymkuc, Sara | - |
dc.contributor.author | Dittwald, Piotr | - |
dc.contributor.author | Molga, Karol | - |
dc.contributor.author | Grzybowski, Bartosz A. | - |
dc.date.accessioned | 2023-12-22T00:46:01Z | - |
dc.date.available | 2023-12-22T00:46:01Z | - |
dc.date.created | 2015-09-03 | - |
dc.date.issued | 2015-09 | - |
dc.description.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 | - |
dc.identifier.bibliographicCitation | ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, v.54, no.37, pp.10797 - 10801 | - |
dc.identifier.doi | 10.1002/anie.201503890 | - |
dc.identifier.issn | 1433-7851 | - |
dc.identifier.scopusid | 2-s2.0-84940719783 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/16601 | - |
dc.identifier.url | http://onlinelibrary.wiley.com/doi/10.1002/anie.201503890/abstract;jsessionid=05FAEFECCBA8D9630B4BED24225D2726.f04t03 | - |
dc.identifier.wosid | 000360628500014 | - |
dc.language | 영어 | - |
dc.publisher | WILEY-V C H VERLAG GMBH | - |
dc.title | A Priori Estimation of Organic Reaction Yields | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Multidisciplinary | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | optimization | - |
dc.subject.keywordAuthor | reaction yields | - |
dc.subject.keywordAuthor | thermodynamics | - |
dc.subject.keywordPlus | EQUATION-OF-STATE | - |
dc.subject.keywordPlus | CHEMISTRY | - |
dc.subject.keywordPlus | MOLECULES | - |
dc.subject.keywordPlus | NETWORK | - |
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