Download or read book Accurate Structure Determination of Free Molecules written by Jean Demaison and published by Springer Nature. This book was released on 2020-12-02 with total page 291 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a detailed look at experimental and computational techniques for accurate structure determination of free molecules. The most fundamental property of a molecule is its structure – it is a prerequisite for determining and understanding most other important properties of molecules. The determination of accurate structures is hampered by a myriad of factors, subjecting the collected data to non-negligible systematic errors. This book explains the origin of these errors and how to mitigate and even avoid them altogether. It features a detailed comparison of the different experimental and computation methods, explaining their interplay and the advantages of their combined use. Armed with this information, the reader will be able to choose the appropriate methods to determine – to a great degree of accuracy – the relevant molecular structure.
Download or read book Equilibrium Molecular Structures written by Jean Demaison and published by CRC Press. This book was released on 2016-04-19 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular structure is the most basic information about a substance, determining most of its properties. Determination of accurate structures is hampered in that every method applies its own definition of "structure" and thus results from different sources can yield significantly different results. Sophisticated protocols exist to account for these
Download or read book Beyond the Molecular Frontier written by National Research Council and published by National Academies Press. This book was released on 2003-03-19 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.
Download or read book Molecular Structure written by Norman L. Allinger and published by John Wiley & Sons. This book was released on 2010-12-15 with total page 356 pages. Available in PDF, EPUB and Kindle. Book excerpt: A guide to analyzing the structures and properties of organic molecules Until recently, the study of organic molecules has traveled down two disparate intellectual paths—the experimental, or physical, method and the computational, or theoretical, method. Working somewhat independently of each other, these disciplines have guided research for decades, but they are now being combined efficiently into one unified strategy. Molecular Structure delivers the essential fundamentals on both the experimental and computational methods, then goes further to show how these approaches can join forces to produce more effective analysis of the structure and properties of organic compounds by: Looking at experimental structures: electron, neutron, X-ray diffraction, and microwave spectroscopy as well as computational structures: ab initio, semi-empirical molecular orbital, and molecular mechanics calculations Discussing various electronic effects, particularly stereoelectronic effects, including hyperconjugation, negative hyperconjugation, the Bohlmann and anomeric effects, and how and why these cause changes in structures and properties of molecules Illustrating complex carbohydrate effects such as the gauche effect, the delta-two effect, and the external anomeric torsional effect Covering hydrogen bonding, the CH bond, and how energies, especially heats of formation, can be affected Using molecular mechanics to tie all of these things together in the familiar language of the organic chemist, valence bond pictures Authored by a founding father of computational chemistry, Molecular Structure broadens the scope of the subject by serving as a pioneering guide for workers in the fields of organic, biological, and computational chemistry, as they explore new possibilities to advance their discoveries. This work will also be of interest to many of those in tangential or dependent fields, including medicinal and pharmaceutical chemistry and pharmacology.
Download or read book Advances in Molecular Structure Research written by and published by Elsevier. This book was released on 1995-09-28 with total page 369 pages. Available in PDF, EPUB and Kindle. Book excerpt: Progress in molecular structure research reflects progress in chemistry in many ways. Much of it is thus blended inseparably with the rest of chemistry. It appears to be prudent, however, to review the frontiers of this field from time to time. This may help the structural chemist to delineate the main thrusts of advances in this area of research. What is even more important though, these efforts may assist the rest of the chemists to learn about new possibilities in structural studies, both methodological and interpretation. The aim is to make this a user-oriented series. Structural chemists of excellence will be critically evaluating a field or direction including their own achievements, and charting expected developments.
Download or read book Chemistry 2e written by Paul Flowers and published by . This book was released on 2019-02-14 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry 2e is designed to meet the scope and sequence requirements of the two-semester general chemistry course. The textbook provides an important opportunity for students to learn the core concepts of chemistry and understand how those concepts apply to their lives and the world around them. The book also includes a number of innovative features, including interactive exercises and real-world applications, designed to enhance student learning. The second edition has been revised to incorporate clearer, more current, and more dynamic explanations, while maintaining the same organization as the first edition. Substantial improvements have been made in the figures, illustrations, and example exercises that support the text narrative. Changes made in Chemistry 2e are described in the preface to help instructors transition to the second edition.
Download or read book Strength from Weakness Structural Consequences of Weak Interactions in Molecules Supermolecules and Crystals written by Aldo Domenicano and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 419 pages. Available in PDF, EPUB and Kindle. Book excerpt: The accurate determination of the structure of molecular systems provides information about the consequences of weak interactions both within and between molecules. These consequences impact the properties of the materials and the behaviour in interactions with other substances. The book presents modern experimental and computational techniques for the determination of molecular structure. It also highlights applications ranging from the simplest molecules to DNA and industrially significant materials. Readership: Graduate students and researchers in structural chemistry, computational chemistry, molecular spectroscopy, crystallography, supramolecular chemistry, solid state chemistry and physics, and materials science.
Download or read book Equilibrium Structure of Free Molecules written by Natalja Vogt and published by Springer Nature. This book was released on 2023-12-06 with total page 482 pages. Available in PDF, EPUB and Kindle. Book excerpt: The properties of chemical, pharmaceutical, and biological compounds depend mainly on their molecular structure, whose determination is of fundamental interest. This book examines and systematizes more than three hundred striking structural determinations of free molecules. Featuring high-quality structural data and presenting modern techniques of their determinations by quantum chemistry, high-resolution spectroscopy and electron diffraction, the book is an indispensable resource for graduate students and professional scientists specializing in structural chemistry and other related fields.
Download or read book Nuclear Magnetic Shieldings and Molecular Structure written by J. A. Tossell and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 586 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modern approaches to the theoretical computation and experimental determination of NMR shielding tensors are described in twenty-nine papers based on lectures presented at the NATO ARW. All of the most popular computational methods are reviewed and recent progress is described in their application to chemical, biochemical, geochemical and materials science problems. Experimental studies on NMR shieldings in gases, liquids and solids are also included, with special emphasis placed upon the relationship between NMR shielding and geometric structure and upon tests of the accuracy of the various computational methods. Qualitative MO schemes and semiempirical approaches are also considered in light of the computational results. This is a valuable book for anyone interested in how the NMR shielding tensor can be used to determine the geometric and electronic structures of molecules and solids. (abstract) Modern methods for computing and measuring nuclear magnetic resonance shielding tensors are described in papers by a great number of leaders in the field. The most popular methods for quantum mechanically calculating NMR shielding tensors are reviewed and many applications of these methods are described to problems in chemistry, biochemistry, geochemistry and materials science. The focus of the papers is on the relationship of the NMR shielding tensor to the geometric and electronic structure of molecules or solids.
Download or read book Structure Data of Free Polyatomic Molecules written by Natalja Vogt and published by Springer Nature. This book was released on 2020-01-02 with total page 930 pages. Available in PDF, EPUB and Kindle. Book excerpt: This handbook presents structural data on free polyatomic molecules. Since the structure of molecules defines the chemical, physical and biological properties of matter, this information is crucial for understanding, explaining and predicting chemical reactions and biochemical processes, developing new drugs and materials as well as studying interstellar media. Covering the structural data published between 2009 and 2017, this book supplements the previous Landolt–Börnstein volumes “Structure Data of Free Polyatomic Molecules” (eds. K. Kuchitsu, N. Vogt, M. Tanimoto), which included data from the literature published up to 2008. It systematizes and describes peculiarities of molecular structures for about 1000 compounds studied mainly by gas-phase electron diffraction and rotational spectroscopy. All structures are given in three-dimensional representations.
Download or read book Atomic Hypothesis and the Concept of Molecular Structure written by Zvonimir B. Maksic and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 349 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Imagination and shrewd guesswork are powerful instruments for acquiring scientific knowledge . . . " 1. H. van't Hoff The last decades have witnessed a rapid growth of quantum chemistry and a tremendous increase in the number of very accurate ab initio calculations of the electronic structure of molecules yielding results of admirable accuracy. This dramatic progress has opened a new stage in the quantum mechanical description of matter at the molecular level. In the first place, highly accurate results provide severe tests of the quantum mecha nics. Secondly, modern quantitative computational ab initio methods can be synergetically combined with various experimen tal techniques thus enabling precise numerical characterization of molecular properties better than ever anticipated earlier. However, the role of theory is not exhausted in disclosing the fundamental laws of Nature and production of ever increasing sets of data of high accuracy. It has to provide additionally a means of systematization, recognition of regularities, and ratio nalization of the myriads of established facts avoiding in this way complete chaos. Additional problems are represented by molecular wavefunctions provided by the modern high-level computational quantum chemistry methods. They involve, in principle, all the information on molecular system, but they are so immensely complex that can not be immediately understood in simple and physically meaningful terms. Both of these aspects, categorization and interpretation, call for conceptual models which should be preferably pictorial, transparent, intuitively appealing and well-founded, being sometimes useful for semi quantitative purposes.
Download or read book Advances in Molecular Structure Research written by M. Hargittai and published by Elsevier. This book was released on 1998-08-02 with total page 393 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume is the fourth in the series and offers both quality and breadth. As a whole it reflects two increasingly discernible trends in modern structural chemistry. One trend is that parallel to the ever increasing specialization of techniques, there is a strong interaction between the techniques. This interaction crosses the boundaries between various experiments, between the experiments and computations, experiments and theory, and organic and inorganic chemistry. The other trend is the ever increasing penetration of the most modern aspects of structural chemistry the rest of chemistry, making the demarkation of structural chemistry increasingly fuzzy which is the most welcome development from a structural chemist's point of view.
Download or read book Miracle Cure written by William Rosen and published by Penguin. This book was released on 2017-05-09 with total page 370 pages. Available in PDF, EPUB and Kindle. Book excerpt: The epic history of how antibiotics were born, saving millions of lives and creating a vast new industry known as Big Pharma. As late as the 1930s, virtually no drug intended for sickness did any good; doctors could set bones, deliver babies, and offer palliative care. That all changed in less than a generation with the discovery and development of a new category of medicine known as antibiotics. By 1955, the age-old evolutionary relationship between humans and microbes had been transformed, trivializing once-deadly infections. William Rosen captures this revolution with all its false starts, lucky surprises, and eccentric characters. He explains why, given the complex nature of bacteria—and their ability to rapidly evolve into new forms—the only way to locate and test potential antibiotic strains is by large-scale, systematic, trial-and-error experimentation. Organizing that research needs large, well-funded organizations and businesses, and so our entire scientific-industrial complex, built around the pharmaceutical company, was born. Timely, engrossing, and eye-opening, Miracle Cure is a must-read science narrative—a drama of enormous range, combining science, technology, politics, and economics to illuminate the reasons behind one of the most dramatic changes in humanity’s relationship with nature since the invention of agriculture ten thousand years ago.
Download or read book Molecular Geometry written by Alison Rodger and published by Butterworth-Heinemann. This book was released on 2014-05-16 with total page 203 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Geometry discusses topics relevant to the arrangement of atoms. The book is comprised of seven chapters that tackle several areas of molecular geometry. Chapter 1 reviews the definition and determination of molecular geometry, while Chapter 2 discusses the unified view of stereochemistry and stereochemical changes. Chapter 3 covers the geometry of molecules of second row atoms, and Chapter 4 deals with the main group elements beyond the second row. The book also talks about the complexes of transition metals and f-block elements, and then covers the organometallic compounds and transition metal clusters. The last chapter tackles the consequences of small, local variations in geometry. The text will be of great use to chemists who primarily deal with the properties of molecules and atoms.
Download or read book Contemporary Computer Assisted Approaches to Molecular Structure Elucidation written by Mikhail E Elyashberg and published by Royal Society of Chemistry. This book was released on 2015-11-09 with total page 505 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer-Assisted Structure Elucidation (CASE) systems are a combination of software algorithms and tools to support and enable chemists and spectroscopists engaged in the process of molecular structure elucidation via the analysis of spectroscopic data. These expert systems dramatically reduce the time associated with structure elucidation and improve the reliability of the results. Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation describes the principles on which these expert systems for spectroscopic structure elucidation are based and concisely explains the algorithmic concepts behind the programs. The authors use their own personal experiences in the development of the Structure Elucidator (StrucEluc) CASE software system to discuss the present state-of-the-art in computer-assisted structure elucidation. Scientists that are presently using CASE systems will be interested in the algorithms and modern approaches and for organizations that are currently using the StrucEluc platform the book is designed to help researchers understand the strategies behind CASE as well as details regarding the StrucEluc platform. For scientists that have never used CASE systems they will now have access to all necessary information to understand CASE systems for mastering this new and very effective approach to structure elucidation. The authors overall goal is writing this book is to produce the 'must read' definitive text that will represent the results of decades of work to develop computer-assisted structure elucidation software systems. CASE systems are now powerful software tools commonly outperforming and correcting human interpretations of data. This book will also provide an historical perspective of the work of the founding fathers of the technique and identify the challenges that have been overcome to produce modern CASE systems.
Download or read book Structures and Dynamics of Asphaltenes written by Oliver C. Mullins and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 441 pages. Available in PDF, EPUB and Kindle. Book excerpt: The investigative assault upon the enigmatic asphaltenes has recently resulted in sig nificant advances in many varied disciplines. Taken individually, each discipline exposes certain facets of asphaltenes, but each, alone, can never reveal asphaltenes from all van tages. Even seemingly narrowly focused issues such as the molecular structures of asphal tenes, or the colloidal structures of asphaltenes require a confluence of many lines of investigation to yield an understanding which differs from truth by diminishing uncer tainty. An holistic treatment of the asphaltenes is a powerful approach to evolve further their understanding. For example, examination of asphaltenes at the highest resolution yields molecular structure. A slight increase in scale probes asphaltene colloidal structure. Weaving together asphaltene studies performed at different length scales results in a fabric which envelops an encompassing vision of asphaltenes. At the same time, the interfaces of these hierarchical studies provide additional constraints on imagination, more than investi gations at individual length scales alone. These considerations shaped the timing, format, and the content of our book. The editors are very appreciative of the diligence and hard work manifest in each of the contributed chapters herein. We thank the contributing authors for making this project a success. Oliver C. Mullins Eric Y. Sheu vii CONTENTS I. Asphaltenes: Types and Sources ...................................... .
Download or read book Fragmentation Toward Accurate Calculations on Complex Molecular Systems written by Mark S. Gordon and published by John Wiley & Sons. This book was released on 2017-10-23 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt: Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include: Fragmentation methods Embedding methods Explicitly correlated local electron correlation methods Fragment molecular orbital method Methods for treating large molecules This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields.
