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Chemical Reactivity

Author: Savas Kaya

Publisher: Elsevier

Published: 2023-05-26

Total Pages: 606

ISBN-13: 032390257X

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

Chemical Reactivity Theory

Author: Pratim Kumar Chattaraj

Publisher: CRC Press

Published: 2009-02-23

Total Pages: 612

ISBN-13: 1420065440

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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

Chemical Structure and Reactivity

Author: James Keeler

Publisher: Oxford University Press

Published: 2013-11

Total Pages: 896

ISBN-13: 0199604134

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Chemical Structure and Reactivity: An Integrated Approach rises to the challenge of depicting the reality of chemistry. Offering a fresh approach, it depicts the subject as a seamless discipline, showing how organic, inorganic, and physical concepts can be blended together to achieve the common goal of understanding chemical systems.

Guidelines for Chemical Reactivity Evaluation and Application to Process Design

Author: CCPS (Center for Chemical Process Safety)

Publisher: John Wiley & Sons

Published: 2010-09-09

Total Pages: 240

ISBN-13: 0470938048

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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.

Theoretical Aspects of Chemical Reactivity

Author:

Publisher: Elsevier

Published: 2006-11-14

Total Pages: 330

ISBN-13: 9780080466781

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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

Essential Practices for Managing Chemical Reactivity Hazards

Author: Robert W. Johnson

Publisher: John Wiley & Sons

Published: 2010-08-13

Total Pages: 211

ISBN-13: 0470925299

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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.

Solvent Effects and Chemical Reactivity

Author: Orlando Tapia

Publisher: Springer Science & Business Media

Published: 2003-07-31

Total Pages: 396

ISBN-13: 9781402004179

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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.

Molecular Reaction Dynamics

Author: Raphael D. Levine

Publisher: Cambridge University Press

Published: 2009-06-04

Total Pages: 574

ISBN-13: 9781139442879

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Molecular reaction dynamics is the study of chemical and physical transformations of matter at the molecular level. The understanding of how chemical reactions occur and how to control them is fundamental to chemists and interdisciplinary areas such as materials and nanoscience, rational drug design, environmental and astrochemistry. This book provides a thorough foundation to this area. The first half is introductory, detailing experimental techniques for initiating and probing reaction dynamics and the essential insights that have been gained. The second part explores key areas including photoselective chemistry, stereochemistry, chemical reactions in real time and chemical reaction dynamics in solutions and interfaces. Typical of the new challenges are molecular machines, enzyme action and molecular control. With problem sets included, this book is suitable for advanced undergraduate and graduate students, as well as being supplementary to chemical kinetics, physical chemistry, biophysics and materials science courses, and as a primer for practising scientists.

Chemistry

Author: Peter G. Mahaffy

Publisher:

Published: 2014-03-10

Total Pages: 1312

ISBN-13: 9780176684082

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Taking an evidence-first big picture approach, Chemistry: Human Activity, Chemical Reactivity encourages students to think like a chemist, develop critical understanding of what chemistry is, why it is important and how chemists arrive at their discoveries. Flipping the traditional model of presenting facts and building to applications, this text begins with contexts that are real-life and matter to students – from doping in sports, to the chemistry behind the treads of wall-climbing robots. Informed by the latest chemical education research, Chemistry: Human Activity, Chemical Reactivity presents chemistry as the exciting, developing human activity that it is, rather than a body of facts, theories, and skills handed down from the past. Along with the innovative MindTap Reader and OWLv2 learning platform, this text uses unique case studies and critically acclaimed interactive e-resources to help students learn chemistry and how it is helping to address global challenges of the 21st century.

Chemistry & Chemical Reactivity

Author: John C. Kotz

Publisher:

Published: 2006

Total Pages: 0

ISBN-13: 9780495010135

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"Chapter Goals" and "Chapter Goals Revisited" are two new features in this revision. Each chapter starts with a list of goals that allows students to see what is ahead. The chapter concludes with a repetition of that list with summary information added. General ChemistryNow is correlated to this list. New to this edition are dozens of "Active Figures" to help students visualize chemistry in action. These animated versions of text art help students master key concepts from the book. "Active Figures" can be used as demonstrations in the classroom and each figure is paired with a guided exploration and exercise to ensure students understand the concept being illustrated. In-text worked "Examples" follow a four-part structure: "Problem" statement, "Strategy" for approaching the problem, fully worked "Solution," and, where appropriate, a "Comment" on the problem and solution. Through this approach, students learn how to approach a problem rather than merely learning to memorize problem types and memorized solution approaches. Exercises appear throughout the text so students can check their comprehension of the material. Answers are in an appendix. "Problem-Solving Tips" provide readers tips for determining how to approach and solve problems. "Chemical Perspectives" are essays that bring relevance and perspective to a study of chemistry. In order to put chemistry in its historical context, "Historical Perspective" essays describe the people who were key to developing the concepts of the chapter. "A Closer Look" essays describe ideas that form the background to material under discussion or provide another dimension of the subject. - Publisher.