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Solvent Effects and Chemical Reactivity

Author : Orlando Tapia

Publisher : Springer Science & Business Media

Page : 396 pages

File Size : 13,80 MB

Release : 2003-07-31

Category : Science

ISBN : 9781402004179

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Book Description

This book presents an up-to-date view of theories, practical methods and applications of solvent effects and chemical reactivity in condensed phases. Subjects treated include continuum solvation models, the theoretical basis for the treatment of solvent effects in density functional theory, Monte Carlo simulations of chemical reactions in solution, DFT molecular dynamics simulations, crossing the transition state in solution, valence bond multi-state approach to chemical reactions in solution, quantum theory of solvent effects and chemical reactions. The approaches taken as well as the resulting findings are discussed in detail, thus covering a large part of the methodology currently used in this field. Audience: This volume will be useful to graduate students in chemistry, physical chemistry and biochemistry, to research workers with a background in quantum chemistry and quantum mechanics, to pure and applied quantum chemists, and to industrial molecular modellers.



Solvent Effects and Chemical Reactivity

Author : Orlando Tapia

Publisher : Springer Science & Business Media

Page : 383 pages

File Size : 49,9 MB

Release : 2006-04-11

Category : Science

ISBN : 0306469316

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Book Description

This book gathers original contributions from a selected group of distinguished researchers that are actively working in the theory and practical applications of solvent effects and chemical reactions. The importance of getting a good understanding of surrounding media effects on chemical reacting system is difficult to overestimate. Applications go from condensed phase chemistry, biochemical reactions in vitro to biological systems in vivo. Catalysis is a phenomenon produced by a particular system interacting with the reacting subsystem. The result may be an increment of the chemical rate or sometimes a decreased one. At the bottom, catalytic sources can be characterized as a special kind of surrounding medium effect. The materials involving in catalysis may range from inorganic components as in zeolites, homogenous components, enzymes, catalytic antibodies, and ceramic materials. . With the enormous progress achieved by computing technology, an increasing number of models and phenomenological approaches are being used to describe the effects of a given surrounding medium on the electronic properties of selected subsystem. A number of quantum chemical methods and programs, currently applied to calculate in vacuum systems, have been supplemented with a variety of model representations. With the increasing number of methodologies applied to this important field, it is becoming more and more difficult for non-specialist to cope with theoretical developments and extended applications. For this and other reasons, it is was deemed timely to produce a book where methodology and applications were analyzed and reviewed by leading experts in the field.



Solvent Effects in Chemistry: Advances in Applications and Research

Author : Valérie Mireault

Publisher : Nova Science Publishers

Page : 285 pages

File Size : 30,15 MB

Release : 2020-08-26

Category :

ISBN : 9781536182262

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Book Description

In Solvent Effects in Chemistry: Advances in Applications and Research, a critical review of solvent influence on the performance of metal catalysts in the hydrogenation of carbonyl compounds, specifically unsaturated aldehydes, ketones and ketoesters, is provided.Additionally, the effects of solvent on the kinetics and mechanism of different reactions, stability, and sensitivity of the nanostructures are investigated.The uses of a large of variety of solvents varying from non-polar low basic solvents to polar strong basic solvents are discussed, showing that the properties of different solvents strongly influence the product composition of both studied reactions.The effects of solvent on the isomerization of monoterpenes epoxides as α- and β-pinene epoxide, limonene epoxide, verbenol epoxide, and nopol epoxide are explained from molecular and mechanistic points of view.The concluding study explores how heterolytic bond dissociation forms ionic species, while the corresponding homolytic bond dissociation results in the formation of neutral radical species.



Handbook of Solvents

Author : George Wypych

Publisher : ChemTec Publishing

Page : 1446 pages

File Size : 19,75 MB

Release : 2001

Category : Science

ISBN : 1895198240

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Book Description

A comprehensive, extensive textual analysis of the principles of solvent selection and use, the handbook is intended to help formulators select ideal solvents, safety coordinators to protect workers, and legislators and inspectors to define and implement technically correct public safeguards for use, handling, and disposal.



Chemical Reactivity Theory

Author : Pratim Kumar Chattaraj

Publisher : CRC Press

Page : 612 pages

File Size : 24,25 MB

Release : 2009-02-23

Category : Science

ISBN : 1420065440

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Book Description

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 diffe



Solvents and Solvent Effects in Organic Chemistry

Author : Christian Reichardt

Publisher : John Wiley & Sons

Page : 722 pages

File Size : 45,66 MB

Release : 2011-08-04

Category : Science

ISBN : 3527642137

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Book Description

Now in its 4th edition, this book remains the ultimate reference for all questions regarding solvents and solvent effects in organic chemistry. Retaining its proven concept, there is no other book which covers the subject in so much depth, the handbook is completely updated and contains 15% more content, including new chapters on "Solvents and Green chemistry", "Classification of Solvents by their Environmental Impact", and "Ionic Liquids". An essential part of every organic chemist's library.





Biphasic Chemistry and The Solvent Case

Author : Jean-Philippe Goddard

Publisher : John Wiley & Sons

Page : 167 pages

File Size : 21,46 MB

Release : 2020-01-09

Category : Science

ISBN : 111969504X

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Book Description

Biphasic Chemistry and The Solvent Case examines recent improvements in reaction conditions, in order to affirm the role of chemistry in the sustainable field. This book shows that those who work within the chemistry industry support limits for the use of toxic or flammable solvents, since it reduces the purifications to simple filtrations. Thanks to commercial scavengers, solid phase syntheses are now available to all. Fluorine biphasic catalysis enables extremely efficient catalyst recycling and has a high applicability potential at the industrial level. This book also reviews the many studies that have shown that water is a solvent of choice for most synthetic reactions. Particular traits can be obtained and the effects on thermodynamics make it possible to operate at lower temperatures, thereby achieving energy savings. Finally the great diversity of application of the reactions without solvents is illustrated.



Energetics of Organic Free Radicals

Author : José A. Martinho Simões

Publisher : Springer Science & Business Media

Page : 313 pages

File Size : 31,65 MB

Release : 2012-12-06

Category : Science

ISBN : 9400900996

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Book Description



Handbook of Solvents, Volume 1

Author : George Wypych

Publisher : Elsevier

Page : 997 pages

File Size : 17,56 MB

Release : 2024-02-07

Category : Technology & Engineering

ISBN : 1774670410

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Book Description

This 4th edition of Handbook of Solvents, Volume 1, contains the most recent findings and trends in solvent applications. It is a comprehensive survey of the science of solvents and their properties, covering all aspects of solvent behavior that are relevant to their use in chemical and related industries including agricultural and technical processes, inorganic synthesis and materials chemistry, and more. Divided into two volumes, this first volume covers high-level information on the physical chemical properties of the most relevant solvent systems. Each chapter is focused on a specific aspect of solvent properties that determine its selection, such as the effect on properties of solutes and solutions, properties of different groups of solvents, and the summary of their applications' effect on health and the environment (given in tabulated form). Also covered is swelling of solids in solvents, solvent diffusion and drying processes, nature of the interaction of solvent and solute in solutions, acid-base interactions, the effect of solvents on spectral and other electronic properties of solutions, the effect of solvents on the rheology of the solution, aggregation of solutes, permeability, molecular structure, crystallinity, configuration, conformation of dissolved high molecular weight compounds, and the effect of solvents on chemical reactions and reactivity of dissolved substances. With insight from specialists in a broad array of different areas and written with an interdisciplinary audience in mind, this thoroughly revised 4th edition provides readers with a complete overview of all the organic solvents available for industrial applications today. The book contains numerous references to key sources of more detailed information, and together with Handbook of Solvents Volume 2: Use, Health, and Environment; Databook of Green Solvents; and Databook of Solvents, represents the most comprehensive and up-to-date information ever published on solvents. - Provides key insights that will help engineers and scientists select the best solvent for the job - Includes practical information and ideas on how to improve existing processes involving solvents - Presents the latest advances in solvent technology and their applications