Download or read book Molecular Fragment and Substituent Effect Studies of Styrene Derivatives by Electron Density Shape Analysis written by Zoltán Antal and published by . This book was released on 2014 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The research work leading to the content of this thesis and to the related publications represents a novel way to analyze and characterize some aspects of the most fundamental interactions within molecules, namely through-space and through-bond interactions, which are also relevant to substituent effects. The approach and the results give quantum chemical justification for some components of the associated fundamental phenomena which are often difficult or even impossible to examine separately by experimental means. The results are obtained using well-established, thoroughly tested and verified methods of electron density shape analysis approaches, based on input electron densities obtained by various established quantum chemistry computational methods, such as Hartree-Fock, Density Functional, and Møller-Plesset methodologies. The shape analysis methods, applicable to both complete molecules and locally to molecular fragments such as functional groups, are based on two fundamental theorems of quantum chemistry: the Hohenberg-Kohn theorem and the Holographic Electron Density theorem. The first of these theorems establishes that the molecular electron density must contain all molecular properties, whereas the second of these theorems gives justification that even small molecular fragments, such as a vinyl group in our studies, can be used as a "fingerprint", fully representing all the unique intramolecular interactions within each molecule. As a consequence of these theorems, the electron density shape analysis methods, when applied to the complete electron density cloud of a target molecule, or locally to that of a molecular fragment, yield shape information which can, in principle, give highly detailed theoretical information about all molecular properties, hence, providing a suitable basis for establishing correlations with experimentally available data about various measured chemical properties. In earlier studies, such shape analysis approaches have been used in various applied fields of chemistry, such as pharmacology and toxicology. The present study describes the use of a series of small molecules, specifically, substituted styrenes for the analysis and shape correlations involving through-bond and through-space correlations. As a consequence of their specific structural features, the chosen molecules appear as ideal candidates to study both effects separately. In spite of their specificity, the results provide some general conclusions which are likely to contribute to a better understanding of far more complex phenomena, such as some of the components contributing to the complex folding pattern of globular proteins and more general interaction problems in the emerging field of molecular design. Even in these latter fields, these two types of interactions, through-space and through-bond, play significant roles as well. The presence of aromatic rings in these styrene derivatives is very useful as through-bond transmitting media whilst the distance between the studied molecular fragments obtained after removing the ring is also nearly optimal to be used in through-space interaction studies. The structural specificities of the model molecules have played an important role in all three publications constituting the main chapters of this thesis. Therefore, there is a strong emphasis on the effect transmitting capabilities of the aromatic ring in all 3 of these papers.
Download or read book Advanced Organic Chemistry written by Francis A. Carey and published by Springer Science & Business Media. This book was released on 2007-06-27 with total page 1216 pages. Available in PDF, EPUB and Kindle. Book excerpt: The two-part, fifth edition of Advanced Organic Chemistry has been substantially revised and reorganized for greater clarity. The material has been updated to reflect advances in the field since the previous edition, especially in computational chemistry. Part A covers fundamental structural topics and basic mechanistic types. It can stand-alone; together, with Part B: Reaction and Synthesis, the two volumes provide a comprehensive foundation for the study in organic chemistry. Companion websites provide digital models for study of structure, reaction and selectivity for students and exercise solutions for instructors.
Download or read book Progress in Physical Organic Chemistry written by Andrew Streitwieser and published by John Wiley & Sons. This book was released on 2009-09-17 with total page 354 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 Fundamentals of Molecular Similarity written by Ramón Carbó and published by Springer Science & Business Media. This book was released on 2001-05-31 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: In recent years the fundamental concepts and applied methodologies of molecular similarity analysis have experienced a revolutionary development. Motivated by the increased degree of understanding of elementary molecular properties on the levels ranging from fundamental quantum chemistry to the complex interactions of biomolecules, and aided by the spectacular progress in computer technology and access to computer power, the area has opened up to many new ideas and new approaches. This book covers topics in quantum similarity approaches, electron density shape analysis methods, and it provides better theoretical understanding of molecular similarity. Additionally, quantitative shape analysis, especially activity relations (QShAR) and the prediction of the pharmacological or toxicological effects of molecules in the related context of quantum QSAR (QQSAR). This volume written by the experts in the various subfields of molecular similarity, provides a collection of the most recent ideas, advances, and methodologies. It is the hope of the Editors that by representing these topics within a single volume, the readers will find a balanced overview of the status of the field. We also hope that the book will serve as a tool for selecting and assessing the best approach for various new types of problems of molecular similarity that may arise and it will provide a set of easy references for further studies and applications.
Download or read book Olefin Polymerization written by Walter Kaminsky and published by Wiley-VCH. This book was released on 2006-08-18 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: With an enormous velocity, olefin polymerization has expanded to one of the most significant fields in polymers since the first industrial use about 50 years ago. In 2005, 100 million tons of polyolefins were produced - the biggest part was catalyzed by metallorganic compounds. The Hamburg Macromolecular Symposium 2005 with the title "Olefin Polymerization" involved topics such as new catalysts and cocatalysts, kinetics, mechanism and polymer reaction engineering, synthesis of special polymers, and characterization of polyolefins. The conference combined scientists from different disciplines to discuss latest research results of polymers and to offer each other the possibility of cooperation. This is reflected in this volume, which contains invited lectures and selected posters presented at the symposium.
Download or read book Challenges in Molecular Structure Determination written by Manfred Reichenbächer and published by Springer Science & Business Media. This book was released on 2012-03-23 with total page 500 pages. Available in PDF, EPUB and Kindle. Book excerpt: Taking a problem-based approach, the authors provide a practice-oriented and systematic introduction to both organic and inorganic structure determination by spectroscopic methods. This includes mass spectrometry, vibrational spectroscopies, UV/VIS spectroscopy and NMR as well as applying combinations of these methods. The authors show how to elucidate chemical structures with a minimal number of spectroscopic techniques. Readers can train their skills by more than 400 problems with varying degree of sophistication. Interactive Powerpoint-Charts are available as Extra Materials to support self-study.
Download or read book Aromatic Interactions written by Darren W. Johnson and published by Royal Society of Chemistry. This book was released on 2016-11-24 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of aromatic interactions, the fundamental nature of substituent effects and the identification of contacts between anions and aromatic systems have generated stimulating arguments in recent years. New theoretical frameworks have been developed and tested and aromatic interactions have emerged as potential solutions for varied problems in biology and materials science. This book provides a wide ranging survey of the latest findings and advances surrounding aromatic interactions, stretching from the fundamentals to modern applications in synthesis, biology and materials chemistry. It also discusses computational, experimental and analytical approaches to understanding these interactions, including pi-pi, anion-pi, and cation-pi interactions. Aromatic Interactions: Frontiers in Knowledge and Application is a useful text for advanced students and researchers, and appeals to those working within the fields of supramolecular chemistry, computational chemistry and thermodynamics.
Download or read book Part B Reactions and Synthesis written by Francis A. Carey and published by Springer. This book was released on 2013-11-27 with total page 972 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Linear Scaling Techniques in Computational Chemistry and Physics written by Robert Zaleśny and published by Springer Science & Business Media. This book was released on 2011-03-21 with total page 522 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory. The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general introduction is then followed by several review chapters written by experts who substantially contributed to recent developments in this field. The purpose of this book is to review, in a systematic manner, recent developments in linear-scaling methods and their applications in computational chemistry and physics. Great emphasis is put on the theoretical aspects of linear-scaling methods. This book serves as a handbook for theoreticians, who are involved in the development of new efficient computational methods as well as for scientists, who are using the tools of computational chemistry and physics in their research.
Download or read book Journal written by American Chemical Society and published by . This book was released on 2004 with total page 1042 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Organic Structures from Spectra written by L. D. Field and published by . This book was released on 1995-12-26 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: Offers a realistic approach to solving problems used by organic chemists. Covering all the major spectroscopic techniques, it provides a graded set of problems that develop and consolidate students' understanding of organic spectroscopy. This edition contains more elementary problems and a modern approach to NMR spectra.
Download or read book Emerging Trends in Computational Biology Bioinformatics and Systems Biology written by Hamid R Arabnia and published by Morgan Kaufmann. This book was released on 2015-08-11 with total page 670 pages. Available in PDF, EPUB and Kindle. Book excerpt: Emerging Trends in Computational Biology, Bioinformatics, and Systems Biology discusses the latest developments in all aspects of computational biology, bioinformatics, and systems biology and the application of data-analytics and algorithms, mathematical modeling, and simu- lation techniques. • Discusses the development and application of data-analytical and theoretical methods, mathematical modeling, and computational simulation techniques to the study of biological and behavioral systems, including applications in cancer research, computational intelligence and drug design, high-performance computing, and biology, as well as cloud and grid computing for the storage and access of big data sets. • Presents a systematic approach for storing, retrieving, organizing, and analyzing biological data using software tools with applications to general principles of DNA/RNA structure, bioinformatics and applications, genomes, protein structure, and modeling and classification, as well as microarray analysis. • Provides a systems biology perspective, including general guidelines and techniques for obtaining, integrating, and analyzing complex data sets from multiple experimental sources using computational tools and software. Topics covered include phenomics, genomics, epigenomics/epigenetics, metabolomics, cell cycle and checkpoint control, and systems biology and vaccination research. • Explains how to effectively harness the power of Big Data tools when data sets are so large and complex that it is difficult to process them using conventional database management systems or traditional data processing applications. - Discusses the development and application of data-analytical and theoretical methods, mathematical modeling and computational simulation techniques to the study of biological and behavioral systems. - Presents a systematic approach for storing, retrieving, organizing and analyzing biological data using software tools with applications. - Provides a systems biology perspective including general guidelines and techniques for obtaining, integrating and analyzing complex data sets from multiple experimental sources using computational tools and software.
Download or read book Orbital Interaction Theory of Organic Chemistry written by Arvi Rauk and published by John Wiley & Sons. This book was released on 2004-04-07 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: A practical introduction to orbital interaction theory and its applications in modern organic chemistry Orbital interaction theory is a conceptual construct that lies at the very heart of modern organic chemistry. Comprising a comprehensive set of principles for explaining chemical reactivity, orbital interaction theory originates in a rigorous theory of electronic structure that also provides the basis for the powerful computational models and techniques with which chemists seek to describe and exploit the structures and thermodynamic and kinetic stabilities of molecules. Orbital Interaction Theory of Organic Chemistry, Second Edition introduces students to the fascinating world of organic chemistry at the mechanistic level with a thoroughly self-contained, well-integrated exposition of orbital interaction theory and its applications in modern organic chemistry. Professor Rauk reviews the concepts of symmetry and orbital theory, and explains reactivity in common functional groups and reactive intermediates in terms of orbital interaction theory. Aided by numerous examples and worked problems, he guides readers through basic chemistry concepts, such as acid and base strength, nucleophilicity, electrophilicity, and thermal stability (in terms of orbital interactions), and describes various computational models for describing those interactions. Updated and expanded, this latest edition of Orbital Interaction Theory of Organic Chemistry includes a completely new chapter on organometallics, increased coverage of density functional theory, many new application examples, and worked problems. The text is complemented by an interactive computer program that displays orbitals graphically and is available through a link to a Web site. Orbital Interaction Theory of Organic Chemistry, Second Edition is an excellent text for advanced-level undergraduate and graduate students in organic chemistry. It is also a valuable working resource for professional chemists seeking guidance on interpreting the quantitative data produced by modern computational chemists.
Download or read book Organic Chemistry I For Dummies written by Arthur Winter and published by John Wiley & Sons. This book was released on 2016-05-13 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: Organic Chemistry I For Dummies, 2nd Edition (9781119293378) was previously published as Organic Chemistry I For Dummies, 2nd Edition (9781118828076). While this version features a new Dummies cover and design, the content is the same as the prior release and should not be considered a new or updated product. The easy way to take the confusion out of organic chemistry Organic chemistry has a long-standing reputation as a difficult course. Organic Chemistry I For Dummies takes a simple approach to the topic, allowing you to grasp concepts at your own pace. This fun, easy-to-understand guide explains the basic principles of organic chemistry in simple terms, providing insight into the language of organic chemists, the major classes of compounds, and top trouble spots. You'll also get the nuts and bolts of tackling organic chemistry problems, from knowing where to start to spotting sneaky tricks that professors like to incorporate. Refreshed example equations New explanations and practical examples that reflect today's teaching methods Fully worked-out organic chemistry problems Baffled by benzines? Confused by carboxylic acids? Here's the help you need—in plain English!
Download or read book The Fluorescence of Anthracene written by Louisa Stone Stevenson and published by . This book was released on 1911 with total page 32 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Environmental Organic Chemistry written by René P. Schwarzenbach and published by John Wiley & Sons. This book was released on 2005-06-24 with total page 1329 pages. Available in PDF, EPUB and Kindle. Book excerpt: Environmental Organic Chemistry focuses on environmental factors that govern the processes that determine the fate of organic chemicals in natural and engineered systems. The information discovered is then applied to quantitatively assessing the environmental behaviour of organic chemicals. Now in its 2nd edition this book takes a more holistic view on physical-chemical properties of organic compounds. It includes new topics that address aspects of gas/solid partitioning, bioaccumulation, and transformations in the atmosphere. Structures chapters into basic and sophisticated sections Contains illustrative examples, problems and case studies Examines the fundamental aspects of organic, physical and inorganic chemistry - applied to environmentally relevant problems Addresses problems and case studies in one volume
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.
