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.

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

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

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 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

"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.

The progress in computer technology during the last 10-15 years has enabled the performance of ever more precise quantum mechanical calculations related to structure and interactions of chemical compounds. However, the qualitative models relating electronic structure to molecular geometry have not progressed at the same pace. There is a continuing need in chemistry for simple concepts and qualitatively clear pictures that are also quantitatively comparable to ab initio quantum chemical calculations. Topological methods and, more specifically, graph theory as a fixed-point topology, provide in principle a chance to fill this gap. With its more than 100 years of applications to chemistry, graph theory has proven to be of vital importance as the most natural language of chemistry. The explosive development of chemical graph theory during the last 20 years has increasingly overlapped with quantum chemistry. Besides contributing to the solution of various problems in theoretical chemistry, this development indicates that topology is an underlying principle that explains the success of quantum mechanics and goes beyond it, thus promising to bear more fruit in the future.