BROWSE

Related Scientist

Researcher

Bartosz Andrzej Grzybowski
첨단연성물질 연구단
more info

A Priori Estimation of Organic Reaction Yields

Cited 2 time in webofscience Cited 0 time in scopus
179 Viewed 3 Downloaded
Title
A Priori Estimation of Organic Reaction Yields
Author(s)
Emami, FS; Vahid, A; Wylie, EK; Szymkuc, S; Dittwald, P; Molga, K; Bartosz A. Grzybowski
Publication Date
2015-09
Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, v.54, no.37, pp.10797 - 10801
Publisher
WILEY-V C H VERLAG GMBH
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 apriori 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
URI
https://pr.ibs.re.kr/handle/8788114/1896
ISSN
1433-7851
Appears in Collections:
Center for Soft and Living Matter(첨단연성물질 연구단) > Journal Papers (저널논문)
Files in This Item:
A priori estimation of the yields of organic reactions.pdfDownload

qrcode

  • facebook

    twitter

  • Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.
해당 아이템을 이메일로 공유하기 원하시면 인증을 거치시기 바랍니다.

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

Browse