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A Generalized Picture of C-C Cross-Coupling
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- Busch, Michael, 1983 (author)
- Ecole Polytechnique Federale de Lausanne (EPFL),Swiss Federal Institute of Technology in Lausanne (EPFL),Laboratory for Computational Molecular Design and National Center for Computational Design and Discovery of Novel Materials(MARVEL), Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland;Department of Physics, Chalmers University ofTechnology, Fysikgränd 3, SE-412 96 Göteborg, Sweden
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- Wodrich, M. D. (author)
- Ecole Polytechnique Federale de Lausanne (EPFL),Swiss Federal Institute of Technology in Lausanne (EPFL),Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale deLausanne (EPFL), 1015 Lausanne, Switzerland
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- Corminboeuf, C. (author)
- Ecole Polytechnique Federale de Lausanne (EPFL),Swiss Federal Institute of Technology in Lausanne (EPFL),Laboratory for Computational Molecular Design and National Center for Computational Design and Discovery of Novel Materials(MARVEL), Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland; Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale deLausanne (EPFL), 1015 Lausanne, Switzerland
- (creator_code:org_t)
- 2017-07-17
- 2017
- English.
- In: ACS Catalysis. - : American Chemical Society (ACS). - 2155-5435. ; 7:9, s. 5643-5653
- Journal article (peer-reviewed)
Abstract
Subject headings
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- Transition metal catalyzed cross-coupling reactions occupy a privileged position in chemistry because of their ability to link myriad functional groups. The numerous variants of this class of reactions (e.g., Suzuki, Kumada, Negishi, etc.) differ in the transmetalation agent used to transfer "R" groups onto the catalyst. While understanding any single variant (e.g., Suzuki coupling) can be accomplished through direct analysis of the catalytic cycle, a comprehensive picture that illustrates the interrelationships between the different types of cross coupling reactions remains absent. Here, using a tool built upon a three-dimensional volcano plot, we create a generalized thermodynamic picture of C-C cross-coupling reactions. This "cross-coupling" genome not only facilitates better understanding of catalytic behavior but also outlines strategies for developing new reaction protocols through the manipulation of easily computed descriptor variables.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Keyword
- volcano plot
- density functional theory
- homogeneous catalysis
- linear scaling relationships
- cross-coupling
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- art (subject category)
- ref (subject category)
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