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Author: Michael Moreau
Publisher: Springer Science & Business Media
ISBN: 1461310237
Category : Science
Languages : en
Pages : 617
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Book Description
Understanding chemical reactivity has been the permanent concern of chemists from time immemorial. If we were able to understand it and express it quantitatively there would practically remain no unsolved mystery, and reactions would be fully predictable, with their products and rates and even side reactions. The beautiful developments of thermodynamics through the 19th century supplied us with the knowledge of the way a reactions progresses, and the statistical view initiated by Gibbs has progressively led to an unders tanding closer to the microscopic phenomena. But is was always evident to all that these advances still left our understanding of chemical reactivity far behind our empirical knowledge of the chemical reaction in its practically infinite variety. The advances of recent years in quantum chemistry and statistical mechanics, enhanced by the present availability of powerful and fast compu ters, are very fast changing this picture, and bringing us really close to a microscopic understanding of chemical equilibria, reaction rates, etc.... This is the reason why our Society encouraged a few years ago the initiative of Professor Savo Bratos who, with a group of French colleagues, prepared an impressive study on "Reactivite chimique en phase liquide", a prospective report which was jointly published by the Societe Fran
Author: Michael Moreau
Publisher: Springer Science & Business Media
ISBN: 1461310237
Category : Science
Languages : en
Pages : 617
Get Book Here
Book Description
Understanding chemical reactivity has been the permanent concern of chemists from time immemorial. If we were able to understand it and express it quantitatively there would practically remain no unsolved mystery, and reactions would be fully predictable, with their products and rates and even side reactions. The beautiful developments of thermodynamics through the 19th century supplied us with the knowledge of the way a reactions progresses, and the statistical view initiated by Gibbs has progressively led to an unders tanding closer to the microscopic phenomena. But is was always evident to all that these advances still left our understanding of chemical reactivity far behind our empirical knowledge of the chemical reaction in its practically infinite variety. The advances of recent years in quantum chemistry and statistical mechanics, enhanced by the present availability of powerful and fast compu ters, are very fast changing this picture, and bringing us really close to a microscopic understanding of chemical equilibria, reaction rates, etc.... This is the reason why our Society encouraged a few years ago the initiative of Professor Savo Bratos who, with a group of French colleagues, prepared an impressive study on "Reactivite chimique en phase liquide", a prospective report which was jointly published by the Societe Fran
Author: Orlando Tapia
Publisher: Springer Science & Business Media
ISBN: 9781402004179
Category : Science
Languages : en
Pages : 396
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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.
Author: Pratim Kumar Chattaraj
Publisher: CRC Press
ISBN: 1420065440
Category : Science
Languages : en
Pages : 612
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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
Author:
Publisher: Elsevier
ISBN: 0080466788
Category : Technology & Engineering
Languages : en
Pages : 331
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Book Description
Theoretical Aspects of Chemical Reactivity provides a broad overview of recent theoretical and computational advancements in the field of chemical reactivity. Contributions have been made by a number of leaders in the field covering theoretical developments to applications in molecular systems and clusters. With an increase in the use of reactivity descriptors, and fundamental theoretical aspects becoming more challenging, this volume serves as an interesting overview where traditional concepts are revisited and explored from new viewpoints, and new varieties of reactivity descriptors are proposed. Includes applications in the frontiers of reactivity principles, and introduces dynamic and statistical viewpoints to chemical reactivity and challenging traditional concepts such as aromaticity. * Written by specialists in the field of chemical reactivity* An authoritative overview of the research and progress * An essential reference material for students
Author: Savas Kaya
Publisher: Elsevier
ISBN: 032390257X
Category : Science
Languages : en
Pages : 606
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Book Description
The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Combining both original principles and the cutting-edge theories used in chemical reactivity analysis, Chemical Reactivity, Volume 1 present the latest developments in theoretical chemistry and its application for the assessment of chemical processes. Beginning with an exploration of different theories and principles relating to electronic structure and reactivity of confined electronic systems, the book goes on to highlight key information on such topics as Dyson orbitals, target-ion overlaps, reaction fragility, magnetizability principles and the Fuki function. Density Functional Theory is discussed in relation to numerous different principles and approaches, with further information on constrained methods and diabatic models, bonding evolution theory, orbital-based population analysis models and charge transfer models, and Quantum chemistry and QTAIM. Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 1: Theories and Principles is a useful resource for both students and researchers interested in gaining greater understanding of the principles and theories underpinning chemical reactivity analysis. Provides readers with the key information needed to gain a good overview of contemporary chemical reactivity studies and a clear understanding of the theory behind state-of-the-art methods in the field Highlights advances in the computational descriptions of reactivity, including reactivity in confined environments, conceptual density functional theory, and multi-reference quantum chemistry Provides comprehensive coverage by consolidating the knowledge of many well-known researchers in the field from around the world
Author: Paul Flowers
Publisher:
ISBN: 9781947172623
Category : Chemistry
Languages : en
Pages : 0
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Book Description
Chemistry 2e is designed to meet the scope and sequence requirements of the two-semester general chemistry course. The textbook provides an important opportunity for students to learn the core concepts of chemistry and understand how those concepts apply to their lives and the world around them. The book also includes a number of innovative features, including interactive exercises and real-world applications, designed to enhance student learning. The second edition has been revised to incorporate clearer, more current, and more dynamic explanations, while maintaining the same organization as the first edition. Substantial improvements have been made in the figures, illustrations, and example exercises that support the text narrative. Changes made in Chemistry 2e are described in the preface to help instructors transition to the second edition.
Author: CCPS (Center for Chemical Process Safety)
Publisher: John Wiley & Sons
ISBN: 0470938048
Category : Technology & Engineering
Languages : en
Pages : 240
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Book Description
Drawn from international sources, this book provides principles and strategies for the evaluation of chemical reactions, and for using this information in process design and management. A useful resource for engineers who design, start-up, operate, and manage chemical and petrochemical plants, the book places special emphasis on the use of state-of-the-art technology in theory, testing methods, and applications in design and operations.
Author: Luis Arnaut
Publisher: Elsevier
ISBN: 0080469345
Category : Science
Languages : en
Pages : 563
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Book Description
Chemical Kinetics bridges the gap between beginner and specialist with a path that leads the reader from the phenomenological approach to the rates of chemical reactions to the state-of-the-art calculation of the rate constants of the most prevalent reactions: atom transfers, catalysis, proton transfers, substitution reactions, energy transfers and electron transfers. For the beginner provides the basics: the simplest concepts, the fundamental experiments, and the underlying theories. For the specialist shows where sophisticated experimental and theoretical methods combine to offer a panorama of time-dependent molecular phenomena connected by a new rational. Chemical Kinetics goes far beyond the qualitative description: with the guidance of theory, the path becomes a reaction path that can actually be inspected and calculated. But Chemical Kinetics is more about structure and reactivity than numbers and calculations. A great emphasis in the clarity of the concepts is achieved by illustrating all the theories and mechanisms with recent examples, some of them described with sufficient detail and simplicity to be used in general chemistry and lab courses.* Looking at atoms and molecules, and how molecular structures change with time. * Providing practical examples and detailed theoretical calculations* Of special interest to Industrial Chemistry and Biochemistry
Author: James Keeler
Publisher: Oxford University Press, USA
ISBN: 0199249733
Category : Science
Languages : en
Pages : 255
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Book Description
This supplemental text for a freshman chemistry course explains the formation of ionic bonds in solids and the formation of covalent bonds in atoms and molecules, then identifies the factors that control the rates of reactions and describes more complicated types of bonding. Annotation (c)2003 Book News, Inc., Portland, OR (booknews.com).
Author: Robert W. Johnson
Publisher: John Wiley & Sons
ISBN: 0470925299
Category : Technology & Engineering
Languages : en
Pages : 211
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Book Description
In its recent investigation of chemical reactivity accidents, the US Chemical Safety Board noted a gap in technical guidance and regulatory coverage. This volume closes the gap in technical guidance, helping small and large companies alike identify, address, and manage chemical reactivity hazards. It guides the reader through an analysis of the potential for chemical reactivity accidents to help prevent fires, explosions, toxic chemical releases or chemical spills. This volume is applicable to processes at any scale and is particularly useful for chemists, safety managers, and engineers involved in scale-up. An enclosed CD-ROM provides portable checklists, analysis tools, and a list of additional references. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.
