Estimation Of Ring Strain Energies Of Organic And Metallacycles And The Mechanistic Study Of The Reduction Of Ketones With 1 Hydridosilatrane

Estimation of Ring Strain Energies of Organic and Metallacycles and the Mechanistic Study of the Reduction of Ketones with 1 hydridosilatrane PDF
Author: Ashley M. De Lio
Publisher:
ISBN: 9780438032903
Size: 52.29 MB
Format: PDF, ePub
Category : Chemistry
Languages : en
Pages : 106
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Previous estimations of the ring strain energies (RSEs) of organic rings have utilized the homodesmotic approach. The homodesmotic approach uses acyclic reference molecules to model the environments of the carbons in the ring. Unfortunately, this approach introduces many errors, in the form of uncanceled intramolecular interactions, especially as the degree of substitution of the ring increases. Here we discuss the RSEs of fluorocyclopropanes, fluorocyclohexanes, fluorocyclopropenes and fluorocyclobutenes predicted by this method. These RSE values along with previous studies have shown how undependable the homodesmotic approach is for calculating RSEs. The application of the semi-homodesmotic approach, which utilizes cyclic reference molecules to better model the ring environment, for fluorocyclopropanes and fluorocyclohexanes results in generally more chemically intuitive RSEs. Both the homodesmotic and semi-homodesmotic approaches have previously never been applied to metallacyclobutanes. Metallacyclobutanes are generally thought of as the intermediate of the Chauvin mechanism for olefin metathesis reactions. The study of the RSEs of Group 5 and Group 6 metallacyclobutanes can help us to better understand the thermodynamics of this mechanism and how RSE might play a role in it. The study of the reduction of ketones to alcohols with 1-hydridosilatrane also examines the thermodynamics of a mechanism, but this mechanism does not rely on RSE to progress. Here we discuss various mechanistic intermediates and transition states which help to create a reaction energy diagram. The analysis of the relative energies of the potential products shows that in the reduction of acetone using t-butoxide as initiator, the resulting isopropoxysilatrane/t-butoxide pair is more stable than the alternative t-butoxysilatrane/isopropoxide pair. QTAIM analysis was also utilized to determine the Lewis-acidity of the silicon during the mechanism to better understand how this affects the reaction.

Houben Weyl Methods Of Organic Chemistry Vol E 18 4th Edition Supplement

Houben Weyl Methods of Organic Chemistry Vol  E 18  4th Edition Supplement PDF
Author:
Publisher: Georg Thieme Verlag
ISBN: 3131820047
Size: 11.76 MB
Format: PDF, Mobi
Category : Science
Languages : de
Pages : 1428
View: 4420

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Houben-Weyl is the acclaimed reference series for preparative methods in organic chemistry, in which all methods are organized accor ding to the class of compound or functional group to be synthesized. The Houben-Weyl volumes contain 146 000 product-specific experi mental procedures, 580 000 structures, and 700 000 references. The preparative significance of the methods for all classes of compou nds is critically evaluated. The series includes data from as far back as the early 1800s to 2003. // The content of this e-book was originally published in 1986.

Organometallchemie

Organometallchemie PDF
Author: Christoph Elschenbroich
Publisher: Springer-Verlag
ISBN: 3322993930
Size: 63.89 MB
Format: PDF
Category : Science
Languages : de
Pages : 756
View: 233

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Ziel dieses Buches ist die Vermittlung gründlicher Kenntnisse der Organometallchemie der Haupt- und Nebengruppenelemente, etwa im zeitlichen Rahmen einer Vorlesung von vier Semesterwochenstunden. Hierbei kommen sowohl synthetische, strukturelle, spektroskopische, bindungstheoretische und mechanistische als auch anwendungsbezogene Aspekte zur Sprache. Gegenüber früheren Auflagen wurden neben zahlreichen Aktualisierungen vor allem die Organometallkatalyse und die Organometallchemie der f-Elemente verstärkt.

Mechanistic Studies On Transition Metal Catalyzed C H Activation Reactions Using Combined Mass Spectrometry And Theoretical Methods

Mechanistic Studies on Transition Metal Catalyzed C   H Activation Reactions Using Combined Mass Spectrometry and Theoretical Methods PDF
Author: Gui-Juan Cheng
Publisher: Springer
ISBN: 9811045216
Size: 31.25 MB
Format: PDF, Docs
Category : Science
Languages : en
Pages : 126
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This thesis presents detailed mechanistic studies on a series of important C-H activation reactions using combined computational methods and mass spectrometry experiments. It also provides guidance on the design and improvement of catalysts and ligands. The reactions investigated include: (i) a nitrile-containing template-assisted meta-selective C-H activation, (ii) Pd/mono-N-protected amino acid (MPAA) catalyzed meta-selective C-H activation, (iii) Pd/MPAA catalyzed asymmetric C-H activation reactions, and (iv) Cu-catalyzed sp3 C-H cross-dehydrogenative-coupling reaction. The book reports on a novel dimeric Pd-M (M = Pd or Ag) model for reaction (i), which successfully explains the meta-selectivity observed experimentally. For reaction (ii), with a combined DFT/MS method, the author successfully reveals the roles of MPAA ligands and a new C-H activation mechanism, which accounts for the improved reactivity and high meta-selectivity and opens new avenues for ligand design. She subsequently applies ion-mobility mass spectrometry to capture and separate the [Pd(MPAA)(substrate)] complex at different stages for the first time, providing support for the internal-base model for reaction (iii). Employing DFT studies, she then establishes a chirality relay model that can be widely applied to MPAA-assisted asymmetric C-H activation reactions. Lastly, for reaction (iv) the author conducts detailed computational studies on several plausible pathways for Cu/O2 and Cu/TBHP systems and finds a reliable method for calculating the single electron transfer (SET) process on the basis of benchmark studies.

Olefin Metathesis

Olefin Metathesis PDF
Author: Karol Grela
Publisher: John Wiley & Sons
ISBN: 1118711564
Size: 72.38 MB
Format: PDF, ePub
Category : Science
Languages : en
Pages : 608
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This is a complete examination of the theory and methods ofmodern olefin metathesis, one of the most widely used chemicalreactions in research and industry. Provides basic information for non-specialists, while alsoexplaining the latest trends and advancements in the field toexperts Discusses the various types of metathesis reactions, includingCM, RCM, enyne metathesis, ROMP, and tandem processes, as well astheir common applications Outlines the tools of the trade—from the importantclasses of active metal complexes to optimal reactionconditions—and suggests practical solutions for commonreaction problems Includes tables with structures of commercial catalysts, andrecommendations for commercial catalyst suppliers

Houben Weyl Methods Of Organic Chemistry Vol E 20 4th Edition Supplement

Houben Weyl Methods of Organic Chemistry Vol  E 20  4th Edition Supplement PDF
Author:
Publisher: Georg Thieme Verlag
ISBN: 3131820543
Size: 72.73 MB
Format: PDF, ePub
Category : Science
Languages : de
Pages : 2958
View: 7143

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Houben-Weyl is the acclaimed reference series for preparative methods in organic chemistry, in which all methods are organized accor ding to the class of compound or functional group to be synthesized. The Houben-Weyl volumes contain 146 000 product-specific experi mental procedures, 580 000 structures, and 700 000 references. The preparative significance of the methods for all classes of compou nds is critically evaluated. The series includes data from as far back as the early 1800s to 2003. // The content of this e-book was originally published in 1987.

Fundamental Research In Homogeneous Catalysis

Fundamental Research in Homogeneous Catalysis PDF
Author: M. Tsutsui
Publisher: Springer Science & Business Media
ISBN: 1461329582
Size: 34.78 MB
Format: PDF, ePub, Docs
Category : Science
Languages : en
Pages : 1052
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During the 70's it has become drastically apparent that our natural resources, including energy, are not in unlimited supply. This realization is strongly felt in the economic turmoil that is occurring, but its effects will penetrate into other areas, even causing moderate social changes. Chemists playa major role in coverting the world's natural resources into products. The public consumes these products and now depends upon them to keep the high standard of living to which they have become accustomed. This topic could easily be expounded into a whole article, but it is sufficent to say that almost everything-from the use of lightweight, strong polymers which are replacing the use of metals in today's automobiles, to the curing of diseases with asymetrically synthesized drugs-is related to the endeavors of chemistry. Catalysts have played a major role in transforming resources to useful products. Since a catalyst lowers the activation energy required for a particular reaction, and often for only one specific pathway where normally many exist, it is not surprising within the extant climate that researchers are now increasing their efforts and focusing their priorities on improving and discovering more efficient and selective catalysts.

Organometallics

Organometallics PDF
Author: Christoph Elschenbroich
Publisher: John Wiley & Sons
ISBN: 3527805141
Size: 41.67 MB
Format: PDF, Kindle
Category : Science
Languages : en
Pages : 817
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THE textbook on organometallic chemistry. Comprehensive and up-to-date, the German original is already a classic, making this third completely revised and updated English edition a must for graduate students and lecturers in chemistry, inorganic chemists, chemists working with/on organometallics, bioinorganic chemists, complex chemists, and libraries. Over one third of the chapters have been expanded to incorporate developments since the previous editions, while the chapter on organometallic catalysis in synthesis and production appears for the first time in this form. From the reviews of the first English editions: 'The selection of material and the order of its presentation is first class ... Students and their instructors will find this book extraordinarily easy to use and extraordinarily useful.' -Chemistry in Britain 'Elschenbroich and Salzer have written the textbook of choice for graduate or senior-level courses that place an equal emphasis on main group element and transition metal organometallic chemistry. ... this book can be unequivocally recommended to any teacher or student of organometallic chemistry.' - Angewandte Chemie International Edition 'The breadth and depth of coverage are outstanding, and the excitement of synthetic organometallic chemistry comes across very strongly.' - Journal of the American Chemical Society

Metal Oxides

Metal Oxides PDF
Author: J.L.G. Fierro
Publisher: CRC Press
ISBN: 142002812X
Size: 30.72 MB
Format: PDF, ePub, Docs
Category : Science
Languages : en
Pages : 808
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The chemistry of metals has traditionally been more understood than that of its oxides. As catalytic applications continue to grow in a variety of disciplines, Metal Oxides: Chemistry and Applications offers a timely account of transition-metal oxides (TMO), one of the most important classes of metal oxides, in the context of catalysis. The first part of the book examines the crystal and electronic structure, stoichiometry and composition, redox properties, acid-base character, and cation valence states, as well as new approaches to the preparation of ordered TMO with extended structure of texturally defined systems. The second part compiles some practical aspects of TMO applications in materials science, chemical sensing, analytical chemistry, solid-state chemistry, microelectronics, nanotechnology, environmental decontamination, and fuel cells. The book examines many types of reactions - such as dehydration, reduction, selective oxidations, olefin metathesis, VOC removal, photo- and electrocatalysis, and water splitting - to elucidate how chemical composition and optical, magnetic, and structural properties of oxides affect their surface reactivity in catalysis. Drawing insight from leading international experts, Metal Oxides: Chemistry and Applications is a comprehensive and interdisciplinary reference for researchers that may also be used by newcomers as a guide to the field.

Time Resolved Mass Spectrometry

Time Resolved Mass Spectrometry PDF
Author: Pawel L. Urban
Publisher: John Wiley & Sons
ISBN: 1118887344
Size: 12.44 MB
Format: PDF, Mobi
Category : Science
Languages : en
Pages : 376
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Time is an important factor in physical and natural sciences. It characterizes the progress of chemical and biochemical processes. Mass spectrometry provides the means to study molecular structures by detecting gas-phase ions with the unique mass-to-charge ratios. Time-resolved mass spectrometry (TRMS) allows one to differentiate between chemical states that can be observed sequentially at different time points. Real-time mass spectrometric monitoring enables recording data continuously with a specified temporal resolution. The TRMS approaches – introduced during the past few decades – have shown temporal resolutions ranging from hours down to microseconds and beyond. This text covers the key aspects of TRMS. It introduces ion sources, mass analyzers, and interfaces utilized in time-resolved measurements; discusses the influence of data acquisition and treatment; finally, it reviews most prominent applications of TRMS – in the studies of reaction kinetics and mechanism, physicochemical phenomena, protein structure dynamics, biocatalysis, and metabolic profiling. It will assist science and engineering students to gain a basic understanding of the TRMS concept, and to recognize its usefulness. In addition, it may benefit scientists who conduct molecular studies in the areas of chemistry, physics and biology.

Industrial Applications Of Molecular Simulations

Industrial Applications of Molecular Simulations PDF
Author: Marc Meunier
Publisher: CRC Press
ISBN: 1439861013
Size: 79.87 MB
Format: PDF, ePub
Category : Science
Languages : en
Pages : 421
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The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia. Looking to the future, the question remains as to how these methods can be further integrated into the R&D value chain, bridging the gap from engineering to manufacturing. Using successful case studies as a framework, Industrial Applications of Molecular Simulations demonstrates the capability of molecular modeling to tackle problems of industrial relevance. This book presents a wide range of various modeling techniques, including methods based on quantum or classical mechanics, molecular dynamics, Monte Carlo simulations, etc. It also explores a wide range of materials, from soft materials such as polymeric blends widely used in the chemical industry to hard or inorganic materials such as glasses and alumina. Features Demonstrates how modeling can solve everyday problems for scientists in industry Provides a broad overview of theoretical approaches Presents a wide range of applications in areas such as materials research, catalysis, pharmaceutical development and electronics Emphasizes the relationship between theory and experiments

Applied Homogeneous Catalysis With Organometallic Compounds

Applied Homogeneous Catalysis with Organometallic Compounds PDF
Author: Boy Cornils
Publisher: John Wiley & Sons
ISBN: 3527651764
Size: 76.36 MB
Format: PDF, Docs
Category : Science
Languages : en
Pages : 1872
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The completely revised third edition of this four-volume classic is fully updated and now includes such topics as as CH-activation and multicomponent reactions. It describes the most important reaction types, new methods and recent developments in catalysis. The internationally renowned editors and a plethora of international authors (including Nobel laureate R. Noyori) guarantee high quality content throughout the book. A "must read" for everyone in academia and industry working in this field.

Organic Reaction Mechanisms 1980

Organic Reaction Mechanisms 1980 PDF
Author: A. C. Knipe
Publisher: John Wiley & Sons
ISBN: 0470066644
Size: 45.21 MB
Format: PDF, Mobi
Category : Science
Languages : en
Pages : 728
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The only book series to summarize the latest progress on organic reaction mechanisms, Organic Reaction Mechanisms, 1980 surveys the development in understanding of the main classes of organic reaction mechanisms reported in the primary scientific literature in 1980. The 16th annual volume in this highly successful series highlights mechanisms of stereo-specific reactions. Reviews are compiled by a team of experienced editors and authors, allowing advanced undergraduates, graduate students, postdocs, and chemists to rely on the volume's continuing quality of selection and presentation.

Organometallics And Renewables

Organometallics and Renewables PDF
Author: Michael A.R. Meier
Publisher: Springer
ISBN: 3642282881
Size: 66.51 MB
Format: PDF, Kindle
Category : Science
Languages : en
Pages : 228
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Lucas Montero de Espinosa and Michael A. R. Meier: Olefin Metathesis of Renewable Platform Chemicals.- Pieter C. A. Bruijnincx, Robin Jastrzebski, Peter J. C. Hausoul, Robertus J. M. Klein Gebbink, and Bert M. Weckhuysen: Pd-Catalysed Telomerisation of 1,3-Dienes with Multifunctional Renewable Substrates - Versatile Routes for the Valorisation of Biomass-Derived Platform Molecules.- A Behr, A. J. Vorholt: Hydroformylation and related reactions of renewable resources.- Ties J. Korstanje, Robertus J.M. Klein Gebbink: Catalytic oxidation and deoxygenation of renewables with rhenium complexes.- Antoine Buchard, Clare M. Bakewell, Jonathan Weiner and Charlotte K. Williams: Recent Developments In Catalytic Activation Of Renewable Resources For Polymer Synthesis.