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.

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.

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.

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.

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

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.

This book introduces the concepts, theory and experimental knowledge concerning solvent effects on the rate and equilibrium of chemical reactions of all kinds. It begins with basic thermodynamics and kinetics, building on this foundation to demonstrate how a more detailed understanding of these effects may be used to aid in determination of reaction mechanisms, and to aid in planning syntheses. Consideration is given to theoretical calculations (quantum chemistry, molecular dynamics, etc.), to statistical methods (chemometrics), and to modern day concerns such as "green" chemistry, where utilization and disposal of chemical waste or by-products in an environmentally safe way is as important as achieving the desired end products by all chemists nowadays. The treatment progresses from elementary to advanced material in straightforward fashion. The more advanced topics are not developed in an overly rigorous way so that upper-level undergraduates, graduates, and newcomers to the field can grasp the concepts easily.

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.