Download or read book Correlation Analysis in Chemistry written by N. Chapman and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 557 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book, Correlation Analysis in Chemistry: Recent Advances, is a sequel to our Advances in Linear Free Energy Relationships. t The change in the title is designed to reflect more accurately the nature of the field and the contents of the volume. The term LFER is still widely used, but it is often applied rather loosely to correlation equations that are not LFER in the restricted sense of a relationship involving logarithms of rate or equili brium constants on each side of the equation. The term "correlation analysis" seems to us more appropriate for the whole subject. The use of this term has compelled us also to introduce "chemistry" into the title; we have preferred not to prefix this with "organic" on the grounds that several areas of interest are not "organic chemistry" as usually understood, al though, of course, traditional applications of the basic relationships asso ciated with the names of Hammett and of Taft continue to be of interest. In the first volume we sought through our authors to provide a series of general articles covering the various aspects of the field as they seemed to us. Since the book was the first international research monograph in its field, each chapter, while giving prominence to recent developments, did not neglect earlier work, so that each article presented a comprehensive account of its own area.
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.
Download or read book Correlation Analysis in Chemistry of Solutions written by Roman Makitra and published by CRC Press. This book was released on 2004-07-01 with total page 333 pages. Available in PDF, EPUB and Kindle. Book excerpt: The behavior of substances in solutions may not be adequately characterized by the effect of any single physicochemical parameter of solvents, nor are numerous semi-empirical scales of the solvent effect (their ‘polarity’) suitable for their limited selections only. In recent decades, it has been found that the variation of reaction rate constants in solutions or that spectral parameters of dissolved substances are determined by the total effect of different solvation processes. This monograph presents numerous examples of such an approach and characterizes various empirical and semi-empirical scales of solvent properties. It is shown that additional consideration of some structural parameters of solvents, namely, their cohesive energy and the molar volume, may provide for spreading this approach on homolytical and catalytic reaction. It is also shown that for the solvolysis reaction, one of the excessive reagents may represent either a reagent or a solvent, which requires additional consideration of its structural characteristics in the Hammeth equation. The application of the principle of free energy linearity also allowed adequate generalization of data on the effect of solvents on different physicochemical processes, such as dissolution of gases and solids in various solvents, swelling of polymers and solid fossil fuels, coal extraction, adsorption, absorption, diffusion, and chromatography. Special attention is paid to substance distribution between two immiscible phases. Properties of both an extractive phase and an active extractant dissolved in inert diluter are taken into account. The majority of these processes indicate the efficiency of solvent self-association factor that defines the energy consumption for formation of a void for an alien molecule injection.
Download or read book Advances in Linear Free Energy Relationships Correlation Analysis in Chemistry written by and published by . This book was released on 1972 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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.
Download or read book Advances in Physical Organic Chemistry written by John P. Richard and published by Elsevier. This book was released on 2005-11-15 with total page 347 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Physical Organic Chemistry provides the chemical community with authoritative and critical assessments of the many aspects of physical organic chemistry. The field is a rapidly developing one, with results and methodologies finding applications from biology to solid state physics. This text is ideal for those interested in the relationship between the structure and function of organic compounds, including physical and theoretical chemists as well as organic and bioorganic chemists.
Download or read book March s Advanced Organic Chemistry written by Michael B. Smith and published by John Wiley & Sons. This book was released on 2007-01-29 with total page 2379 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Sixth Edition of a classic in organic chemistry continues its tradition of excellence Now in its sixth edition, March's Advanced Organic Chemistry remains the gold standard in organic chemistry. Throughout its six editions, students and chemists from around the world have relied on it as an essential resource for planning and executing synthetic reactions. The Sixth Edition brings the text completely current with the most recent organic reactions. In addition, the references have been updated to enable readers to find the latest primary and review literature with ease. New features include: More than 25,000 references to the literature to facilitate further research Revised mechanisms, where required, that explain concepts in clear modern terms Revisions and updates to each chapter to bring them all fully up to date with the latest reactions and discoveries A revised Appendix B to facilitate correlating chapter sections with synthetic transformations
Download or read book Advances in Heterocyclic Chemistry written by and published by Academic Press. This book was released on 1985-07-23 with total page 385 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Heterocyclic Chemistry
Download or read book Progress in Physical Organic Chemistry written by Robert W. Taft and published by John Wiley & Sons. This book was released on 2009-09-17 with total page 322 pages. Available in PDF, EPUB and Kindle. Book excerpt: Progress in Physical Organic Chemistry is dedicated to reviewing the latest investigations into organic chemistry that use quantitative and mathematical methods. These reviews help readers understand the importance of individual discoveries and what they mean to the field as a whole. Moreover, the authors, leading experts in their fields, offer unique and thought-provoking perspectives on the current state of the science and its future directions. With so many new findings published in a broad range of journals, Progress in Physical Organic Chemistry fills the need for a central resource that presents, analyzes, and contextualizes the major advances in the field. The articles published in Progress in Physical Organic Chemistry are not only of interest to scientists working in physical organic chemistry, but also scientists working in the many subdisciplines of chemistry in which physical organic chemistry approaches are now applied, such as biochemistry, pharmaceutical chemistry, and materials and polymer science. Among the topics explored in this series are reaction mechanisms; reactive intermediates; combinatorial strategies; novel structures; spectroscopy; chemistry at interfaces; stereochemistry; conformational analysis; quantum chemical studies; structure-reactivity relationships; solvent, isotope and solid-state effects; long-lived charged, sextet or open-shell species; magnetic, non-linear optical and conducting molecules; and molecular recognition.
Download or read book Advances in Physical Organic Chemistry written by and published by Academic Press. This book was released on 1991-11-22 with total page 322 pages. Available in PDF, EPUB and Kindle. Book excerpt: This series, established by Victor Gold in 1963, presents substantial and authoritative reviews of areas of chemistry in which quantitative methods are used in the study of the structures of organic compounds and their relation to physical and chemical properties. Organometallic compounds are included, and relevant aspects of physical, theoretical, inorganic, and biological chemistry are incorporated in reviews where appropriate.
Download or read book Advances in Mathematical Chemistry and Applications Volume 1 written by Subhash C. Basak and published by Elsevier. This book was released on 2016-02-11 with total page 378 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Mathematical Chemistry and Applications highlights the recent progress in the emerging discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have brought together 27 chapters written by 68 internationally renowned experts in these two volumes. Each volume comprises a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology. Volume 1 includes chapters on mathematical structural descriptors of molecules and biomolecules, applications of partially ordered sets (posets) in chemistry, optimal characterization of molecular complexity using graph theory, different connectivity matrices and their polynomials, use of 2D fingerprints in similarity-based virtual screening, mathematical approaches to molecular structure generation, comparability graphs, applications of molecular topology in drug design, density functional theory of chemical reactivity, application of mathematical descriptors in the quantification of drug-likeness, utility of pharmacophores in drug design, and much more. - Brings together both the theoretical and practical aspects of the fundamental concepts of mathematical chemistry - Covers applications in diverse areas of physics, chemistry, drug discovery, predictive toxicology, systems biology, chemoinformatics, and bioinformatics - Revised 2015 edition includes a new chapter on the current landscape of hierarchical QSAR modelling - About half of the book focuses primarily on current work, new applications, and emerging approaches for the mathematical characterization of essential aspects of molecular structure, while the other half describes applications of structural approach to new drug discovery, virtual screening, protein folding, predictive toxicology, DNA structure, and systems biology
Download or read book Theoretical Drug Design Methods written by Rainer Franke and published by Walter de Gruyter GmbH & Co KG. This book was released on 1984-12-31 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: No detailed description available for "Theoretical Drug Design Methods".
Download or read book Advances in Quantative Structure Property Relationships written by Marvin Charton and published by Elsevier. This book was released on 2002-12-16 with total page 239 pages. Available in PDF, EPUB and Kindle. Book excerpt: The object of this series is to provide interesting and timely reviews covering all aspects of the field. It is our hope that this will encourage the transfer of new methods, techniques, and parameterizations from the field in which they were developed to other areas that can make good use of them.·Quantitative Structure Property Relationships (QSPR) have developed into a major method of chemical research in many scientific disciplines·Provides much needed cross fertilization between disciplines researching QSPR
Download or read book Advances in Physical Organic Chemistry written by Ian Williams and published by Academic Press. This book was released on 2019-10-25 with total page 118 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Physical Organic Chemistry, Volume 53, presents the latest reviews of recent work in physical organic chemistry. It 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. Its hallmark is a quantitative, molecular level understanding of phenomena across a diverse range of disciplines. Chapters in this updated release include Theoretical models for activation and reaction energies in chemical reactions, Chiral induction in asymmetric dual catalysis, and The transition state. - 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 Drug Design Strategies written by David J Livingstone and published by Royal Society of Chemistry. This book was released on 2011-11-04 with total page 517 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book brings together drug design practitioners, all leaders in their field, who are actively advancing the field of quantitative methods to guide drug discovery, from structure-based design to empirical statistical models - from rule-based approaches to toxicology to the fields of bioinformatics and systems biology. The aim of the book is to show how various facets of the drug discovery process can be addressed in a quantitative fashion (ie: numerical analysis to enable robust predictions to be made). Each chapter includes a brief review of the topic showing the historical development of quantitative approaches, a survey/summary of the current state-of-the-art, a selection of well chosen examples with some worked through and an appreciation of what problems remain to be overcome as well as an indication of how the field may develop. After an overview of quantitative approaches to drug design the book describes the development of concepts of "drug-like properties", of quantitative structure-activity relationships and molecular modelling, and in particular, structure-based design approaches to guide lead optimisation. How to manage and describe chemical structures, underpins all quantitative approaches to drug design and these are described in the following chapters. The next chapter covers the value of a quantitative approach, and also the challenge which is to describe the confidence in any prediction, and methods to assess predictive model quality. The later chapters describe the application of quantitative approaches to describing and optimising potency, selectivity, drug metabolism and pharmacokinetic properties and toxicology, and the design of chemical libraries to feed the screening approaches to lead generation that underpin modern drug discovery. Finally the book describes the impact of bioinformatics, current status of predicting ligand affinity direct from the protein structure, and the application of quantitative approaches to predicting environmental risk. The book provides a summary of the current state-of-the-art in quantitative approaches to drug design, and future opportunities, but it also provides inspiration to drug design practitioners to apply careful design, to make best use of the quantitative methods that are available, while continuing to improve them. Drug discovery still relies heavily on random screening and empirical screening cascades to identify leads and drugs and the process has many failures to deliver only a small handful of drugs. With the rapidly escalating costs of drug discovery and development together with spiralling delivery, quantitative approaches hold the promise of shifting the balance of success, to enable drug discovery to maintain its economic viability.
Download or read book Multidimensional Pharmacochemistry written by Peter Mager and published by Elsevier. This book was released on 2012-12-02 with total page 435 pages. Available in PDF, EPUB and Kindle. Book excerpt: Multidimensional Pharmacochemistry: Design of Safer Drugs deals with techniques based on the theory of simultaneous statistical inference and the qualitative rules that can be applied in solving problems of high toxicity. This book points out that the multidimensional view of data analysis can be applied to solve problems in medicinal chemistry. Investigators use different approaches; a certain procedure can prove to be the most beneficial for a specific drug design. This text presents the theoretical assumptions that mathematicians make to derive the basis for their multivariate techniques. This book also describes, in nonmathematical terms, a set of methods that are valuable, as well as explain the different designs by using numerical examples. According to E.J. Ariens, drug action involves the pharmaceutical, pharmacokinetic-toxokinetic, and pharmacodynamics-toxodynamic phases. The multivariate structure-activity analysis (MASCA) Model of Pharmacochemistry is a highly unified multivariate approach to drug design. To develop a multidimensionally oriented pharmacology, the book notes that the investigator can use the "dynamic structure-activity analysis." This entails the experimentalist and chemist using quantitative approaches and intuitive elements from a small number of compounds toward larger groups, with successive changes being inputted in the desired biological activity. This book is strongly recommended for toxicologists, pharmacologists, applied mathematicians, medicinal and agricultural chemists.
Download or read book Chemical Synthesis Using Highly Reactive Metals written by Reuben D. Rieke and published by John Wiley & Sons. This book was released on 2016-12-12 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written by the creator of Rieke metals, valuable for chemical reaction methods and efficiency, this groundbreaking book addresses a significant aspect of organic and inorganic chemistry. The author discusses synthetic methods, preparation procedures, chemical reactions, and applications for highly reactive metals and organometallic reagents. • Addresses a new generation of chemistry that goes beyond the standard use of metals and activation • Provides step-by-step guidelines, chemical equations, and experimental descriptions for handling metals including zinc, magnesium, copper, indium, nickel, manganese, calcium, barium, iron, palladium, platinum, uranium, thorium, aluminum, cobalt, and chromium • Uses a unique approach to highlight methods and techniques that make chemical synthesis and activation of Rieke metals more safe and efficient • Discusses novel applications and special topics, such as highly reactive metals for novel organometallic reagents, semiconducting polymers, plastics electronics, photovoltaics, and the Reformatsky reagent
