Mechanistic Exploration of Organocatalytic Reactions Using Kinetic Isotope Effects and Computational Chemistry PDF Download
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Author: Gabriel Thomas Bedard
Publisher:
ISBN:
Category : Chemical reactions
Languages : en
Pages : 168
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Book Description
Author: Gabriel Thomas Bedard
Publisher:
ISBN:
Category : Chemical reactions
Languages : en
Pages : 168
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Book Description
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 148
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Book Description
Active pharmaceutical ingredients (APIs) are often chiral. In many cases, different stereoisomers have significantly different physiological effects. As a result, the FDA requires clinical testing of each stereoisomer in any stereoisomeric mixture submitted as a candidate therapeutic and testing of the proposed mixture. As a result, clinical testing of any new stereoisomeric mixture requires three separate clinical trials. This process is cost-prohibitive. As a result, chiral pharmaceuticals are almost exclusively produced as single stereoisomers. Racemic production of chiral APIs limits production to an absolute maximum of 50% yield. A more atom-economical approach is asymmetric synthesis, which makes use of reactions that produce predominately or even exclusively one enantiomer. In recent years, organocatalysis has attracted attention as a potential tool for drug development. Organocatalysts avoid the usage of hazardous metals that can persist as trace contaminants in pharmaceuticals. Many organocatalytic systems have been developed in the past years with outstanding yields and selectivities. However, the mechanistic details for most of those reactions are still not well understood. In this dissertation, the author will first discuss the mechanism of Hajos-Parrish reaction, a proline-catalyzed intramolecular aldol reaction by performing kinetic isotope effect (KIE) study and ab initio density functional theory calculation. Secondly, the author will present the mechanistic study of asymmetric borane reduction catalyzed by Corey-Bakshi-Shibata (CBS) catalyst, and demonstrate the significance of steric effects in asymmetric reactions by measuring steric isotope effects. Additionally, two related fundamental studies on the Alpine-borane reduction and Friedel-Crafts acylation reaction will be presented as they are united with the main subjects covered in this dissertation.
Author: Valentin P. Ananikov
Publisher: John Wiley & Sons
ISBN: 3527678220
Category : Science
Languages : en
Pages : 483
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Book Description
Exploring and highlighting the new horizons in the studies of reaction mechanisms that open joint application of experimental studies and theoretical calculations is the goal of this book. The latest insights and developments in the mechanistic studies of organometallic reactions and catalytic processes are presented and reviewed. The book adopts a unique approach, exemplifying how to use experiments, spectroscopy measurements, and computational methods to reveal reaction pathways and molecular structures of catalysts, rather than concentrating solely on one discipline. The result is a deeper understanding of the underlying reaction mechanism and correlation between molecular structure and reactivity. The contributions represent a wealth of first-hand information from renowned experts working in these disciplines, covering such topics as activation of small molecules, C-C and C-Heteroatom bonds formation, cross-coupling reactions, carbon dioxide converison, homogeneous and heterogeneous transition metal catalysis and metal-graphene systems. With the knowledge gained, the reader will be able to improve existing reaction protocols and rationally design more efficient catalysts or selective reactions. An indispensable source of information for synthetic, analytical, and theoretical chemists in academia and industry.
Author: Yu Lan
Publisher: John Wiley & Sons
ISBN: 3527346015
Category : Science
Languages : en
Pages : 50
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Book Description
Computational Methods in Organometallic Catalysis Discover recent advances in the mechanistic study of organometallic catalysis In Computational Methods in Organometallic Catalysis: From Elementary Reactions to Mechanisms, distinguished chemist and author Yu Lan delivers a synthesis of the use of calculation methods and experimental techniques to improve the efficiency of reaction and yield of product and to uncover the factors that control the selectivity of product. Providing not only a theoretical overview of organometallic catalysis, the book also describes computational studies for the mechanism of transition-metal-assisted reactions. You’ll learn about Ni-, Pd-, Pt-, Co-, Rh-, Ir-, Fe-, Ru-, Mn-, Cu-, Ag-, and Au- catalysis. You’ll also discover many of the experimental and theoretical advances in organometallic catalysis reported in the recent literature. The book summarizes and generalizes the advances made in the mechanistic study of organometallic catalysis. Readers will also benefit from the inclusion of: A thorough introduction to computational organometallic chemistry, including a brief history of the discipline and the use of computational tools to study the mechanism of organometallic chemistry An exploration of computational methods in organometallic chemistry, including density functional theory methods and basis sets and their application in mechanism studies A practical discussion of elementary reactions in organometallic chemistry, including coordination and dissociation, oxidative addition, reductive elimination, insertion, elimination, transmetallation, and metathesis A concise treatment of the theoretical study of transition-metal catalysis. Perfect for organic, catalytic, complex, and structural chemists, Computational Methods in Organometallic Catalysis will also earn a place in the libraries of theoretical chemists seeking a one-stop organometallic catalysis resource with a focus on the mechanism of transition-metal-assisted reactions.
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Author: Edwin Vedejs
Publisher: John Wiley & Sons
ISBN: 3527675159
Category : Science
Languages : en
Pages : 1488
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Book Description
This three-volume set represents the first comprehensive coverage of the rapidly expanding field of Lewis base catalysis that has attracted enormous attention in recent years. Lewis base catalysis is a conceptually novel paradigm that encompasses an extremely wide variety of preparatively useful transformations and is particularly effective for enantioselectively constructing new stereogenic centers. As electron-pair donors, Lewis bases can influence the rate and stereochemical course of myriad synthetic organic reactions. The book presents the conceptual/mechanistic principles that underlie Lewis base catalysis, and then builds upon that foundation with a thorough presentation of many different reaction types. And last but not least, the editors, Prof. Edwin Vedejs and Prof. Scott E. Denmark, are without doubt the leaders in this emerging field and have compiled high quality contributions from an impressive collection of international experts.
Author: Edwin Vedejs
Publisher: John Wiley & Sons
ISBN: 3527336184
Category : Science
Languages : en
Pages : 1476
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Book Description
This three-volume set represents the first comprehensive coverage of the rapidly expanding field of Lewis base catalysis that has attracted enormous attention in recent years. Lewis base catalysis is a conceptually novel paradigm that encompasses an extremely wide variety of preparatively useful transformations and is particularly effective for enantioselectively constructing new stereogenic centers. As electron-pair donors, Lewis bases can influence the rate and stereochemical course of myriad synthetic organic reactions. The book presents the conceptual/mechanistic principles that underlie Lewis base catalysis, and then builds upon that foundation with a thorough presentation of many different reaction types. And last but not least, the editors, Prof. Edwin Vedejs and Prof. Scott E. Denmark, are without doubt the leaders in this emerging field and have compiled high quality contributions from an impressive collection of international experts.
Author: Földes Tamás
Publisher:
ISBN:
Category :
Languages : en
Pages : 128
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Book Description
Author: E. Buncel
Publisher:
ISBN:
Category : Chemical kinetics
Languages : en
Pages : 368
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Book Description
Author: Vittorio Farina
Publisher: John Wiley & Sons
ISBN: 9780471312734
Category : Science
Languages : en
Pages : 676
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Book Description
Die Stille-Reaktion ist eine der sehr wenigen Reaktionen, in denen unter milden Bedingungen Kohlenstoff-Kohlenstoff-Bindungen geknüpft werden können. Man verwendet die Reaktion häufig in der Synthese komplizierter Moleküle zur Verknüpfung größerer Molekülbausteine. Die Autoren diskutieren vom präparativen Standpunkt aus Grenzen, Einflüsse, strukturelle Effekte und die Wahl der geeigneten Reaktionsbedingungen. Mit ausführlichen Vorschriften und vielen Beispielen. (11/98)
