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Author : Darwin W. Smith
Publisher : John Wiley & Sons
ISBN 13 :
Total Pages : 442 pages
Book Rating : 4.X/5 (1 download)
Download or read book Energy, Structure, and Reactivity written by Darwin W. Smith and published by John Wiley & Sons. This book was released on 1973 with total page 442 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : James Keeler
Publisher : Oxford University Press
ISBN 13 : 0199604134
Total Pages : 896 pages
Book Rating : 4.1/5 (996 download)
Download or read book Chemical Structure and Reactivity written by James Keeler and published by Oxford University Press. This book was released on 2013-11 with total page 896 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Author : N. Chapman
Publisher : Springer Science & Business Media
ISBN 13 : 1461586607
Total Pages : 493 pages
Book Rating : 4.4/5 (615 download)
Download or read book Advances in Linear Free Energy Relationships written by N. Chapman and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 493 pages. Available in PDF, EPUB and Kindle. Book excerpt: Louis P. Hammett Mitchill Professor Emeritus of Chemistry, Columbia University My interest in linear free energy relationships began when, just out of graduate school, I read in 1924 the article by Bmnsted and Pedersen which for the first time reported the existence of such a relationship. That interest continues to be an active one and, to judge merely by the extensive biblio graphies contained in the present volume, it is widely shared. To my mind a particularly happy aspect of the existence of linear free energy relationships has been the proof it supplies that one need not suppose that the behavior of nature is hopelessly complicated merely because one cannot find a theoretical reason for supposing it to be otherwise. The effect of a substituent in an organic molecule on rate or equilibrium of reaction involves a fourfold difference between relatively large quantities, a situation which always makes for difficult theory. Yet systematic organic chemistry could hardly have existed were it not true that like changes in structure lead to like changes in reactivity. Linear free energy relationships constitute the quantitative specialisation of this fundamental principle, and they stand indeed more in the office of teacher to theory than in that of learner from it.
Author : Ke-Chang Xie
Publisher : Springer
ISBN 13 : 3662473372
Total Pages : 416 pages
Book Rating : 4.6/5 (624 download)
Download or read book Structure and Reactivity of Coal written by Ke-Chang Xie and published by Springer. This book was released on 2015-06-09 with total page 416 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides insights into the development and usage of coal in chemical engineering. The reactivity of coal in processes such as pyrolysis, gasification, liquefaction, combustion and swelling is related to its structural properties. Using experimental findings and theoretical analysis, the book comprehensively answers three crucial issues that are fundamental to the optimization of coal chemical conversions: What is the structure of coal? How does the underlying structure determine the reactivity of different types of coal? How does the structure of coal alter during coal conversion? This book will be of interest to both individual readers and institutions involved in teaching and research into chemical engineering and energy conversion technologies. It is aimed at advanced- level undergraduate students. The text is suitable for readers with a basic knowledge of chemistry, such as first-year undergraduate general science students. Higher-level students with an in-depth understanding of the chemistry of coal will also benefit from the book. It will provide a useful reference resource for students and university-level teachers, as well as practicing engineers.
Author : Jacek Korchowiec
Publisher : World Scientific
ISBN 13 : 9814500488
Total Pages : 311 pages
Book Rating : 4.8/5 (145 download)
Download or read book Charge Sensitivity Approach To Electronic Structure And Chemical Reactivity written by Jacek Korchowiec and published by World Scientific. This book was released on 1997-01-03 with total page 311 pages. Available in PDF, EPUB and Kindle. Book excerpt: Charge Sensitivity Analysis (CSA) represents a linear response treatment of molecular systems, based upon the chemical potential and hardness/softness concepts established within density functional theory (DFT). Recently, it has been shown to provide an attractive framework leading to novel approaches to chemical reactivity of open systems. The monograph presents the conceptual and methodological basis of the CSA covering its DFT roots, alternative resolutions and representations, sensitivities of closed and open atomic and molecular systems, charge stability criteria and relaxational effects due to the system environment, and alternative collective modes of charge redistribution. The CSA interaction energy in donor-acceptor systems is investigated in the second-order approximation. In particular, the relaxational contributions to the chemical potential, hardness and softness quantities are examined and their physical implications are summarized. The charge sensitivity concepts for reactive systems include: one- and two-reactant reactivity criteria, mapping relations between equilibrium displacements in the electron population and nuclear position spaces, the intersecting state model of charge transfer processes, intermediate hardness decoupling modes and the minimum energy coordinates, all defined in the electron population space. The conceptual developments are illustrated using recent qualitative and quantitative results on selected molecules, catalytic clusters and chemisorption systems. The CSA description is shown to connect directly to intuitive concepts and rules of chemistry, e.g., those related to interactions between hard/soft acids and bases.
Author :
Publisher :
ISBN 13 : 9780815332183
Total Pages : 0 pages
Book Rating : 4.3/5 (321 download)
Download or read book Molecular Biology of the Cell written by and published by . This book was released on 2002 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Swapan Kumar Ghosh
Publisher : CRC Press
ISBN 13 : 1466505311
Total Pages : 489 pages
Book Rating : 4.4/5 (665 download)
Download or read book Concepts and Methods in Modern Theoretical Chemistry written by Swapan Kumar Ghosh and published by CRC Press. This book was released on 2016-04-19 with total page 489 pages. Available in PDF, EPUB and Kindle. Book excerpt: Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how co
Author : G. A. Korablev
Publisher : Walter de Gruyter
ISBN 13 : 9789067644235
Total Pages : 440 pages
Book Rating : 4.6/5 (442 download)
Download or read book Spatial-energy Principles of the Processes for Complex Structure Formation written by G. A. Korablev and published by Walter de Gruyter. This book was released on 2005 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Savaş Kaya
Publisher : Elsevier
ISBN 13 : 0323906125
Total Pages : 608 pages
Book Rating : 4.3/5 (239 download)
Download or read book Chemical Reactivity written by Savaş Kaya and published by Elsevier. This book was released on 2023-05-15 with total page 608 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Sason Shaik
Publisher : Royal Society of Chemistry
ISBN 13 : 1839163046
Total Pages : 447 pages
Book Rating : 4.8/5 (391 download)
Download or read book Effects of Electric Fields on Structure and Reactivity written by Sason Shaik and published by Royal Society of Chemistry. This book was released on 2021-03-05 with total page 447 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electric-field-mediated chemistry is an emerging topic that is rapidly growing and fanning out in many directions. It involves theoretical and experimental aspects, as well as intense interplay between them, including breakthrough achievements such as the proof-of-principle that a Diels–Alder reaction, which involves two simultaneous C–C bond making events, can be catalysed or inhibited simply by changing the direction of an oriented external-electric field (OEEF). This productive interplay between the theoretical and experimental branches of chemistry is continuing, and gradually defining a new sub-field wherein various sources of electric fields, whether external or built-in and designed, or even surface induced fields (plasmons), are brought to bear on chemical reactions, molecular structures, and nano-systems, leading to control of reactivity, selectivity, chirality, molecular orientations, changes in structure, and in dynamics. Written by leaders in the field, Effects of Electric Fields on Structure and Reactivity is the first book on this exciting topic. Starting with an overview of the theory behind – and demonstrations of the effect of – electric fields on structure and reactivity, this accessible reference work aims to encourage those new to the field to consider harnessing these effects in their own work. Covering applications and recent theoretical developments, it is a useful resource for theoretical chemists and experimentalists alike.
Author : Andrew Williams
Publisher : Royal Society of Chemistry
ISBN 13 : 1788018303
Total Pages : 316 pages
Book Rating : 4.7/5 (88 download)
Download or read book Free Energy Relationships in Organic and Bio-Organic Chemistry written by Andrew Williams and published by Royal Society of Chemistry. This book was released on 2019-05-16 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introducing the application of free energy correlations to elucidating the mechanisms of organic and bio-organic reactions, this book provides a new and illuminating way of approaching a potentially complex topic. The idea of how free energy correlations derive from polar substituent change is introduced, and common pitfalls encountered in the application of free energy relationships are described, along with the use of these anomalies in mechanistic studies. The concept of effective charge is described in detail, with examples of its application. Throughout, worked answers are provided for the problems posed. Databases of parameters, an extensive bibliography and comprehensive lists of further reading are also included. The text provides an invaluable source of information to senior undergraduates, postgraduates and to industrial researchers with an interest in mechanistic studies. It is the first such book in more than thirty years.
Author : Roman F. Nalewajski
Publisher : Springer Science & Business Media
ISBN 13 : 3642201792
Total Pages : 727 pages
Book Rating : 4.6/5 (422 download)
Download or read book Perspectives in Electronic Structure Theory written by Roman F. Nalewajski and published by Springer Science & Business Media. This book was released on 2012-03-26 with total page 727 pages. Available in PDF, EPUB and Kindle. Book excerpt: The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.
Author : Swapan Kumar Ghosh
Publisher : CRC Press
ISBN 13 : 9780367380311
Total Pages : 0 pages
Book Rating : 4.3/5 (83 download)
Download or read book Concepts and Methods in Modern Theoretical Chemistry written by Swapan Kumar Ghosh and published by CRC Press. This book was released on 2019-09-23 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics, the second book in a two-volume set, focuses on the dynamics of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters,this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initioquantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict chemical dynamics. This book covers a wide range of subjects, including discussions on the following topics: Time-dependent DFT Quantum fluid dynamics (QFD) Photodynamic control, nonlinear dynamics, and quantum hydrodynamics Molecules in a laser field, charge carrier mobility, and excitation energy transfer Mechanisms of chemical reactions Nucleation, quantum Brownian motion, and the third law of thermodynamics Transport properties of binary mixtures Although most of the chapters are written at a level that is accessible to a senior graduate student, experienced researchers will also find interesting new insights in these experts' perspectives. This book provides an invaluable resource toward understanding the whole gamut of atoms, molecules, and clusters.
Author : Orlando Tapia
Publisher : Springer Science & Business Media
ISBN 13 : 9781402004179
Total Pages : 396 pages
Book Rating : 4.0/5 (41 download)
Download or read book Solvent Effects and Chemical Reactivity written by Orlando Tapia and published by Springer Science & Business Media. This book was released on 2003-07-31 with total page 396 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Luis Arnaut
Publisher : Elsevier
ISBN 13 : 0080469345
Total Pages : 563 pages
Book Rating : 4.0/5 (84 download)
Download or read book Chemical Kinetics written by Luis Arnaut and published by Elsevier. This book was released on 2006-12-21 with total page 563 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Pierre Ausloos
Publisher : Springer
ISBN 13 :
Total Pages : 512 pages
Book Rating : 4.:/5 (45 download)
Download or read book Structure/Reactivity and Thermochemistry of Ions written by Pierre Ausloos and published by Springer. This book was released on 1987-01-31 with total page 512 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings of the NATO Advanced Study Institute, Les Arcs, France, June 30-July 11, 1986
Author : Ernest R Davidson
Publisher : World Scientific
ISBN 13 : 9814497312
Total Pages : 389 pages
Book Rating : 4.8/5 (144 download)
Download or read book Modern Electronic Structure Theory And Applications In Organic Chemistry written by Ernest R Davidson and published by World Scientific. This book was released on 1997-10-31 with total page 389 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume focuses on the use of quantum theory to understand and explain experiments in organic chemistry. High level ab initio calculations, when properly performed, are useful in making quantitative distinctions between various possible interpretations of structures, reactions and spectra. Chemical reasoning based on simpler quantum models is, however, essential to enumerating the likely possibilities. The simpler models also often suggest the type of wave function likely to be involved in ground and excited states at various points along reaction paths. This preliminary understanding is needed in order to select the appropriate higher level approach since most higher level models are designed to describe improvements to some reasonable zeroth order wave function. Consequently, most of the chapters in this volume begin with experimental facts and model functions and then progress to higher level theory only when quantitative results are required.In the first chapter, Zimmerman discusses a wide variety of thermal and photochemical reactions of organic molecules. Gronert discusses the use of ab initio calculations and experimental facts in deciphering the mechanism of β-elimination reactions in the gas phase. Bettinger et al focus on carbene structures and reactions with comparison of the triplet and singlet states. Next, Hrovat and Borden discuss more general molecules with competitive triplet and singlet contenders for the ground state structure. Cave explains the difficulties and considerations involved with many of the methods and illustrates the difficulties by comparing with the UV spectra of short polyenes. Jordan et al discuss long-range electron transfer using model compounds and model Hamiltonians. Finally, Hiberty discusses the breathing orbital valence bond model as a different approach to introducing the crucial σπ correlation that is known to be important in organic reactions.
