Download or read book Discovering Chemistry With Natural Bond Orbitals written by Frank Weinhold and published by John Wiley & Sons. This book was released on 2012-06-15 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies which are relevant in reactivity problems. It offers the first book on conceptual quantum chemistry, a key area for understanding chemical principles and predicting chemical properties. It presents NBO mathematical algorithms embedded in a well-tested and widely used computer program (currently, NBO 5.9). While encouraging a "look under the hood" (Appendix A), this book mainly enables students to gain proficiency in using the NBO program to re-express complex wavefunctions in terms of intuitive chemical concepts and orbital imagery.
Download or read book Valency and Bonding written by Frank Weinhold and published by Cambridge University Press. This book was released on 2005-06-17 with total page 768 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first modernized overview of chemical valency and bonding theory, based on current computational technology.
Download or read book The Chemical Bond written by Gernot Frenking and published by John Wiley & Sons. This book was released on 2014-07-08 with total page 450 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the perfect complement to "Chemical Bonding - Across the Periodic Table" by the same editors, who are two of the top scientists working on this topic, each with extensive experience and important connections within the community. The resulting book is a unique overview of the different approaches used for describing a chemical bond, including molecular-orbital based, valence-bond based, ELF, AIM and density-functional based methods. It takes into account the many developments that have taken place in the field over the past few decades due to the rapid advances in quantum chemical models and faster computers.
Download or read book Complementary Bonding Analysis written by Simon Grabowsky and published by Walter de Gruyter GmbH & Co KG. This book was released on 2021-04-06 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: As chemical bonds are not observable, there are various theories and models for their description. This book presents a selection of conceptually very different and historically competing views on chemical bonding analysis from quantum chemistry and quantum crystallography. It not only explains the principles and theories behind the methods, but also provides practical examples of how to derive bonding descriptors with modern software and of how to interpret them.
Download or read book Exploring Chemical Concepts Through Theory and Computation written by Shubin Liu and published by John Wiley & Sons. This book was released on 2024-05-15 with total page 594 pages. Available in PDF, EPUB and Kindle. Book excerpt: Exploring Chemical Concepts Through Theory and Computation Deep, theoretical resource on the essence of chemistry, explaining a variety of important concepts including redox states and bond types Exploring Chemical Concepts Through Theory and Computation provides a comprehensive account of how the three widely used theoretical frameworks of valence bond theory, molecular orbital theory, and density functional theory, along with a variety of important chemical concepts, can between them describe and efficiently and reliably predict key chemical parameters and phenomena. By comparing the three main theoretical frameworks, readers will become competent in choosing the right modeling approach for their task. The authors go beyond a simple comparison of existing algorithms to show how data-driven theories can explain why chemical compounds behave the way they do, thus promoting a deeper understanding of the essence of chemistry. The text is contributed to by top theoretical and computational chemists who have turned computational chemistry into today’s data-driven and application-oriented science. Exploring Chemical Concepts Through Theory and Computation discusses topics including: Orbital-based approaches, density-based approaches, chemical bonding, partial charges, atoms in molecules, oxidation states, aromaticity and antiaromaticity, and acidity and basicity Electronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysis Electrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decomposition Chemical concepts in solids, excited states, spectroscopy and machine learning, and catalysis and machine learning, as well as key connections between related concepts Aimed at both novice and experienced computational, theoretical, and physical chemists, Exploring Chemical Concepts Through Theory and Computation is an essential reference to gain a deeper, more advanced holistic understanding of the field of chemistry as a whole.
Download or read book 21st Century Challenges in Chemical Crystallography II written by D. Michael P. Mingos and published by Springer Nature. This book was released on 2021-01-20 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume summarises recent developments and highlights new techniques which will define possible future directions for small molecule X-ray crystallography. It provides an insight into how specific aspects of crystallography are developing and shows how they may interact or integrate with other areas of science. The development of more sophisticated equipment and the massive rise in computing power has made it possible to solve the three-dimensional structure of an organic molecule within hours if not minutes. This successful trajectory has resulted in the ability to study ever more complex molecules and use smaller and smaller crystals. The structural parameters for over a million organic and organometallic compounds are now archived in the most commonly used database and this wealth of information creates a new set of problems for future generations of scientists. The volume provides some insight into how users of crystallographic structural data banks can navigate their way through a world where “big data” has become the norm. The coupling of crystallography to quantum chemical calculations provides detailed information about electron distributions in crystals affording a much more detailed analysis of bonding than has been possible previously. In quantum crystallography, quantum mechanical wavefunctions are used to extract information about bonding and properties from the measured X-ray structure factors. The advent of quantum crystallography has resulted in form and structure factors derived from quantum mechanics which have been used in advanced refinement and wavefunction fitting. This volume describes how quantum mechanically derived atomic form factors and structure factors are constructed to allow the improved description of the diffraction experiment. It further discusses recent developments in this field and illustrates their applications with a wide range of examples. This volume will be of interest to chemists and crystallographers with an interest in the synthesis, characterisation and physical and catalytic properties of solid-state materials. It will also be relevant for the community of computational chemists who study chemical systems. Postgraduate students entering the field will benefit from a historical introduction to the way in which scientists have used the data derived from crystallography to develop new structural and bonding models.
Download or read book The Chemical Bond I written by D. Michael P. Mingos and published by Springer. This book was released on 2016-09-09 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors
Download or read book Complementary Bonding Analysis written by Simon Grabowsky and published by Walter de Gruyter GmbH & Co KG. This book was released on 2021-04-06 with total page 402 pages. Available in PDF, EPUB and Kindle. Book excerpt: As chemical bonds are not observable, there are various theories and models for their description. This book presents a selection of conceptually very different and historically competing views on chemical bonding analysis from quantum chemistry and quantum crystallography. It not only explains the principles and theories behind the methods, but also provides practical examples of how to derive bonding descriptors with modern software and of how to interpret them.
Download or read book Frontier Orbitals and Organic Chemical Reactions written by Ian Fleming and published by John Wiley & Sons. This book was released on 1976-01-01 with total page 249 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides a basic introduction to frontier orbital theory with a review of its applications in organic chemistry. Assuming the reader is familiar with the concept of molecular orbital as a linear combination of atomic orbitals the book is presented in a simple style, without mathematics making it accessible to readers of all levels.
Download or read book Chemistry of the Non Metals written by Ralf Steudel and published by Walter de Gruyter GmbH & Co KG. This book was released on 2020-02-24 with total page 843 pages. Available in PDF, EPUB and Kindle. Book excerpt: The current textbook is an excellent inroduction to the chemistry of the non-metallic elements. The book begins by reviewing the key theoretical concepts of chemical bonding and the properties of different bonding types. Subsequent chapters are focused on reactions, structures and applications of the non-metallic compounds. Combining careful pedagogy and clear writing style, the textbook is a must-have for students studying inorganic chemistry.
Download or read book Molecules and the Chemical Bond written by Henry A. Bent and published by Trafford Publishing. This book was released on 2013 with total page 309 pages. Available in PDF, EPUB and Kindle. Book excerpt: MOLECULES and the Chemical Bond is about understanding Schrödinger's equation, for chemical systems. In his famous Lectures on Physics, Richard Feynman quotes Paul Dirac on what it means to understand an equation. "I understand what an equation means," said Dirac, "if I have a way of figuring out the characteristics of its solutions without actually solving it." That hits the nail on the head! It's precisely what Conceptual Valence Bond Theory does for Schrödinger's equation. A "physical understanding" of an equation, adds Feynman, "is a completely unmathematical, imprecise, and inexact thing, but absolutely necessary for a physicist." It unfolds in MCB in two stages, described by Newton as a stage of "Analysis" (a union of observations and inductions) and a stage of "Synthesis" (use of inductions, accepted as first principles, to explain observations). The book's chief vehicle for creating an intuitive understanding of solutions of Schrödinger's equation is the world's largest - and to the author's knowledge, virtually only - library of line drawings of exclusive orbital models of chemical species' electron density profiles. By focussing attention on fundamental physical principles and by avoiding use of atomic orbitals and, thereby, mathematical complexities associated with Schrödinger's equation (the only source of atomic orbitals), the book's essays provide a scientifically sound, student-friendly introduction to modern valence theory. Repetition of fundamental ideas, here and there, is intended to make individual essays understandable and interesting, each by itself, so that readers may examine them in any order, in leisurely walks, so to speak, in the big garden that is valence theory, picking bouquets to their liking.
Download or read book Advances in Physical Organic Chemistry written by and published by Academic Press. This book was released on 2022-11-22 with total page 148 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Physical Organic Chemistry, Volume 56 presents the latest reviews of recent work in physical organic chemistry. The book provides a valuable source of information that is ideal not only for physical organic chemists applying their expertise to both novel and traditional problems, but also for non-specialists across diverse areas who identify a physical organic component in their approach to research. Chapters due to be included in this release cover flavin-dependent enzyme catalysed reactions, coacervates and their properties, heavy atom tunnelling, machine learning, acidity and substituent effects. Reviews the application of quantitative and mathematical methods to help readers understand chemical problems Provides the chemical community with authoritative and critical assessments of the many aspects of physical organic chemistry Covers organic, organometallic, bioorganic, enzymes and materials topics Presents the only regularly published resource for reviews in physical organic chemistry Written by authoritative experts who cover a wide range of topics that require a quantitative, molecular-level understanding of phenomena across a diverse range of disciplines
Download or read book The Curious World of Fluorinated Molecules written by Konrad Seppelt and published by Elsevier. This book was released on 2020-10-30 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Curious World of Fluorinated Molecules: Molecules Containing Fluorine is the sixth volume in the Progress in Fluorine Science series and is edited by the world-renowned scientist Konrad Seppelt. Dr. Seppelt brings together a team of global experts to uncover the multifaceted nature of the most electronegative element in the Periodic Table. The book explores the fascinating world of unpredictable, fluorine-containing molecules through their discoveries, path to recognition, current state of the art, and impact on the broader fields of fluorinated materials development. This volume will inspire and energize researchers, future scientists, and educators working in fluorine chemistry. Highlights the current state of fundamental research of fluorinated molecules that either helped to rewrite the fundamental rules of chemistry or impacted modern material technologies Features contributions from a global team of leading experts in the field Provides a unique combination of the historical and current examples that explain the unique role that fluorine can play in advancing our understanding of the scientific method at large
Download or read book Understanding Hydrogen Bonds written by Sławomir J Grabowski and published by Royal Society of Chemistry. This book was released on 2020-11-13 with total page 483 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hydrogen bonded systems play an important role in all aspects of science but particularly chemistry and biology. Notably, the helical structure of DNA is heavily reliant on the hydrogens bonds between the DNA base pairs. Although the area of hydrogen bonding is one that is well established, our understanding has continued to develop as the power of both computational and experimental techniques has improved. Understanding Hydrogen Bonds presents an up-to-date overview of our theoretical and experimental understanding of the hydrogen bond. Well-established and novel approaches are discussed, including quantum theory of ‘atoms in molecules’ (QTAIM); the electron localization function (ELF) method and Car–Parinnello molecular dynamics; the natural bond orbital (NBO) approach; and X-ray and neutron diffraction and spectroscopy. The mechanism of hydrogen bond formation is described and comparisons are made between hydrogen bonds and other types of interaction. The author also takes a look at new types of interaction that may be classified as hydrogen bonds with a focus on those with multicentre proton acceptors or with multicentre proton donors. Understanding Hydrogen Bonds is a valuable reference for experimentalists and theoreticians interested in updating their understanding of the types of hydrogen bonds, their role in chemistry and biology, and how they can be studied.
Download or read book Aromaticity written by Israel Fernandez and published by Elsevier. This book was released on 2021-05-16 with total page 517 pages. Available in PDF, EPUB and Kindle. Book excerpt: Evaluating the aromaticity of a molecular system and the influence of this concept on its properties is a crucial step in the development of novel aromatic systems. Modern computational methods can provide researchers with a high level of insight into such aromaticity, but identifying the most appropriate method for assessing a specific system can prove difficult. Aromaticity: Modern Computational Methods and Applications reviews the latest state-of-the-art computational methods in this field and discusses their applicability for evaluating the aromaticity of a system. In addition to covering aromaticity for typical organic molecules, this volume also explores systems possessing transition metals in their structures, macrocycles and even transition structures. The influence of the aromaticity on the properties of these species (including the structure, magnetic properties and reactivity) is highlighted, along with potential applications in fields including materials science and medicinal chemistry. Finally, the controversial and fuzzy nature of aromaticity as a concept is discussed, providing the basis for an updated and more comprehensive definition of this concept. Drawing on the knowledge of an international team of experts, Aromaticity: Modern Computational Methods and Applications is a unique guide for anyone researching, studying or applying principles of aromaticity in their work, from computational and organic chemists to pharmaceutical and materials scientists. Reviews a range of computational methods to assess the aromatic nature of different compounds, helping readers select the most useful tool for the system they are studying Presents a complete guide to the key concepts and fundamental principles of aromaticity Provides guidance on identifying which variables should be modified to tune the properties of an aromatic system for different potential applications
Download or read book Perspectives on Structure and Mechanism in Organic Chemistry written by Felix A. Carroll and published by John Wiley & Sons. This book was released on 2023-05-09 with total page 869 pages. Available in PDF, EPUB and Kindle. Book excerpt: PERSPECTIVES ON STRUCTURE AND MECHANISM IN ORGANIC CHEMISTRY “Beyond the basics” physical organic chemistry textbook, written for advanced undergraduates and beginning graduate students Based on the author’s first-hand classroom experience, Perspectives on Structure and Mechanism in Organic Chemistry uses complementary conceptual models to give new perspectives on the structures and reactions of organic compounds, with the overarching goal of helping students think beyond the simple models of introductory organic chemistry courses. Through this approach, the text better prepares readers to develop new ideas in the future. In the 3rd Edition, the author thoroughly updates the topics covered and reorders the contents to introduce computational chemistry earlier and to provide a more natural flow of topics, proceeding from substitution, to elimination, to addition. About 20% of the 438 problems have been either replaced or updated, with answers available in the companion solutions manual. To remind students of the human aspect of science, the text uses the names of investigators throughout the text and references material to original (or accessible secondary or tertiary) literature as a guide for students interested in further reading. Sample topics covered in Perspectives on Structure and Mechanism in Organic Chemistry include: Fundamental concepts of organic chemistry, covering atoms and molecules, heats of formation and reaction, bonding models, and double bonds Density functional theory, quantum theory of atoms in molecules, Marcus Theory, and molecular simulations Asymmetric induction in nucleophilic additions to carbonyl compounds and dynamic effects on reaction pathways Reactive intermediates, covering reaction coordinate diagrams, radicals, carbenes, carbocations, and carbanions Methods of studying organic reactions, including applications of kinetics in studying reaction mechanisms and Arrhenius theory and transition state theory A comprehensive yet accessible reference on the subject, Perspectives on Structure and Mechanism in Organic Chemistry is an excellent learning resource for students of organic chemistry, medicine, and biochemistry. The text is ideal as a primary text for courses entitled Advanced Organic Chemistry at the upper undergraduate and graduate levels.
Download or read book Computational Studies in Organometallic Chemistry written by Stuart A. Macgregor and published by Springer. This book was released on 2016-05-14 with total page 181 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Structure and Bonding publishes critical Reviews on Topics of Research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed.
