Accurate Molecular Structures

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Accurate Molecular Structures

Professor of Structural Chemistry Aldo Domenicano,Aldo Domenicano,István Hargittai,Professor and Head of the Structural Chemistry Research Group of the Hungarian Academy of Sciences Istvan Hargittai,Professor Emeritus Istvan Hargittai
Accurate Molecular Structures Book PDF

Author : Professor of Structural Chemistry Aldo Domenicano,Aldo Domenicano,István Hargittai,Professor and Head of the Structural Chemistry Research Group of the Hungarian Academy of Sciences Istvan Hargittai,Professor Emeritus Istvan Hargittai
Publisher : Oxford University Press on Demand
Page : 590 pages
File Size : 44,6 Mb
Release : 1992
Category : Language Arts & Disciplines
ISBN : 0198555563

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Accurate Molecular Structures by Professor of Structural Chemistry Aldo Domenicano,Aldo Domenicano,István Hargittai,Professor and Head of the Structural Chemistry Research Group of the Hungarian Academy of Sciences Istvan Hargittai,Professor Emeritus Istvan Hargittai Pdf

Modern experimental and computational techniques are capable of determining bond lengths and angles with precisions of a few thousandths of an angstrom and a few tenths of a degree. Such precisions are meaningful only if they are coupled with rigorous error analysis and careful evaluation ofthe physical meaning of the parameters. Here, internationally respected authors present all modern experimental and computational techniques for the determination of accurate molecular structures for the first time in one volume. They establish guidelines for accuracy requirements in answering broadly varying questions in currentchemical research.

Accurate Structure Determination of Free Molecules

Jean Demaison,Natalja Vogt
Accurate Structure Determination of Free Molecules Book PDF

Author : Jean Demaison,Natalja Vogt
Publisher : Springer Nature
Page : 291 pages
File Size : 45,5 Mb
Release : 2020-12-02
Category : Science
ISBN : 9783030604929

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Accurate Structure Determination of Free Molecules by Jean Demaison,Natalja Vogt Pdf

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.

Equilibrium Molecular Structures

Jean Demaison,James E. Boggs,Attila G. Csaszar
Equilibrium Molecular Structures Book PDF

Author : Jean Demaison,James E. Boggs,Attila G. Csaszar
Publisher : CRC Press
Page : 302 pages
File Size : 41,7 Mb
Release : 2016-04-19
Category : Science
ISBN : 9781439811351

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Equilibrium Molecular Structures by Jean Demaison,James E. Boggs,Attila G. Csaszar Pdf

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

Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy

S. Langhoff
Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy Book PDF

Author : S. Langhoff
Publisher : Springer Science & Business Media
Page : 451 pages
File Size : 47,7 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401101936

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Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy by S. Langhoff Pdf

The principal focus of this volume is to illustrate the level of accuracy currently achievable by ab initio quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiment. This focus is similar to the one taken in a book, Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, edited by Rodney Bartlett (Reidel, 1984). However, the phenomenal improvement in both theoretical methods and computer architecture have made it possible to obtain accurate results for rather large molecular systems. This is perhaps best illustrated in this volume by the chapter entitled `Spectroscopy of Large Organic Molecules' by Bjorn Roos and coworkers. For example, the electronic spectra of the nucleic acid base monomer structures shown on the front cover have been obtained using a fully correlated ab initio study. For researchers, teachers and students in chemistry and physics.

Molecular Structure

Norman L. Allinger
Molecular Structure Book PDF

Author : Norman L. Allinger
Publisher : John Wiley & Sons
Page : 356 pages
File Size : 45,7 Mb
Release : 2010-12-15
Category : Science
ISBN : 9781118043523

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Molecular Structure by Norman L. Allinger Pdf

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.

Advances in Molecular Structure Research

Anonim
Advances in Molecular Structure Research Book PDF

Author : Anonim
Publisher : Elsevier
Page : 345 pages
File Size : 53,6 Mb
Release : 1997-03-08
Category : Science
ISBN : 0080545904

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Advances in Molecular Structure Research by Anonim Pdf

Advances in Molecular Structure Research

Beyond the Molecular Frontier

National Research Council,Division on Earth and Life Studies,Board on Chemical Sciences and Technology,Committee on Challenges for the Chemical Sciences in the 21st Century
Beyond the Molecular Frontier Book PDF

Author : National Research Council,Division on Earth and Life Studies,Board on Chemical Sciences and Technology,Committee on Challenges for the Chemical Sciences in the 21st Century
Publisher : National Academies Press
Page : 238 pages
File Size : 42,5 Mb
Release : 2003-03-19
Category : Science
ISBN : 9780309168397

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Beyond the Molecular Frontier by National Research Council,Division on Earth and Life Studies,Board on Chemical Sciences and Technology,Committee on Challenges for the Chemical Sciences in the 21st Century Pdf

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.

Molecular Structure by Diffraction Methods

G A Sim,L E Sutton
Molecular Structure by Diffraction Methods Book PDF

Author : G A Sim,L E Sutton
Publisher : Royal Society of Chemistry
Page : 842 pages
File Size : 52,7 Mb
Release : 2007-10-31
Category : Science
ISBN : 9781847556745

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Molecular Structure by Diffraction Methods by G A Sim,L E Sutton Pdf

Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 80 years the Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.

Strength from Weakness: Structural Consequences of Weak Interactions in Molecules, Supermolecules, and Crystals

Aldo Domenicano,Istvan Hargittai
Strength from Weakness Structural Consequences of Weak Interactions in Molecules Supermolecules and Crystals Book PDF

Author : Aldo Domenicano,Istvan Hargittai
Publisher : Springer Science & Business Media
Page : 419 pages
File Size : 49,7 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401005463

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Strength from Weakness: Structural Consequences of Weak Interactions in Molecules, Supermolecules, and Crystals by Aldo Domenicano,Istvan Hargittai Pdf

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.

Structure Determination by X-Ray Crystallography

R.A. Palmer,M.F.C. Ladd
Structure Determination by X Ray Crystallography Book PDF

Author : R.A. Palmer,M.F.C. Ladd
Publisher : Springer Science & Business Media
Page : 518 pages
File Size : 43,9 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781461579397

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Structure Determination by X-Ray Crystallography by R.A. Palmer,M.F.C. Ladd Pdf

X-ray crystallography provides us with the most accurate picture we can get of atomic and molecular structures in crystals. It provides a hard bedrock of structural results in chemistry and in mineralogy. In biology, where the structures are not fully crystalline, it can still provide valuable results and, indeed, the impact here has been revolutionary. It is still an immense field for young workers, and no doubt will provide yet more striking develop ments of a major character. It does, however, require a wide range of intellectual application, and a considerable ability in many fields. This book will provide much help. It is a very straightforward and thorough guide to every aspect of the subject. The authors are experienced both as research workers themselves and as teachers of standing, and this is shown in their clarity of exposition. There are plenty of iliustrations and worked examples to aid the student to obtain a real grasp of the subject.

Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation

Mikhail E Elyashberg,Antony Williams,Kirill Blinov
Contemporary Computer Assisted Approaches to Molecular Structure Elucidation Book PDF

Author : Mikhail E Elyashberg,Antony Williams,Kirill Blinov
Publisher : Royal Society of Chemistry
Page : 504 pages
File Size : 40,6 Mb
Release : 2015-11-09
Category : Science
ISBN : 9781782625766

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Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation by Mikhail E Elyashberg,Antony Williams,Kirill Blinov Pdf

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.

Structures and Conformations of Non-rigid Molecules

Jaan Laane
Structures and Conformations of Non rigid Molecules Book PDF

Author : Jaan Laane
Publisher : Springer Science & Business Media
Page : 664 pages
File Size : 46,5 Mb
Release : 1993
Category : Science
ISBN : UOM:39015029089573

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Structures and Conformations of Non-rigid Molecules by Jaan Laane Pdf

From the beginnings of modern chemistry, molecular structure has been a lively area of research and speculation. For more than half a century spectroscopy and other methods have been available to characterize the structures and shapes of molecules, particularly those that are rigid. However, most molecules are at least to some degree non-rigid and this non-rigidity plays an important role in such diverse areas as biological activity, energy transfer, and chemical reactivity. In addition, the large-amplitude vibrations present in non-rigid molecules give rise to unusual low-energy vibrational level patterns which have a dramatic effect on the thermodynamic properties of these systems. Only in recent years has a coherent picture of the energetics and dynamics of the conformational changes inherent in non-rigid (and semi-rigid) molecules begun to emerge. Advances have been made in a number of different experimental areas: vibrational (infrared and Raman) spectroscopy, rotational (microwave) spectroscopy, electron diffraction, and, most recently, laser techniques probing both the ground and excited electronic states. Theoretically, the proliferation of powerful computers coupled with scientific insight has allowed both empirical and ab initio methods to increase our understanding of the forces responsible for the structures and energies of non-rigid systems. The development of theory (group theoretical methods and potential energy surfaces) to understand the unique characteristics of the spectra of these floppy molecules has also been necessary to reach our present level of understanding. The thirty chapters in this volume contributed by the key speakers at the Workshop are divided over the various areas. Both vibrational and rotational spectroscopy have been effective at determining the potential energy surfaces for non-rigid molecules, often in a complementary manner. Recent laser fluorescence work has extended these types of studies to electronic excited states. Electronic diffraction methods provide radial distribution functions from which both molecular structures and compositions of conformational mixtures can be found. Ab initio calculations have progressed substantially over the past few years, and, when carried out at a sufficiently high level, can accurately reproduce (or predict ahead of time) experimental findings. Much of the controversy of the ARW related to the question of when an ab initio is reliable. Since the computer programs are readily available, many poor calculations have been carried out. However, excellent results can be obtained from computations when properly done. A similar situation exists for experimental analyses. The complexities of non-rigid molecules are many, but major strides have been taken to understand their structures and conformational processes.

Chemistry 2e

Paul Flowers,Richard Langely,William R. Robinson,Klaus Hellmut Theopold
Chemistry 2e Book PDF

Author : Paul Flowers,Richard Langely,William R. Robinson,Klaus Hellmut Theopold
Publisher : Unknown
Page : 0 pages
File Size : 53,7 Mb
Release : 2019-02-14
Category : Chemistry
ISBN : 194717262X

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Chemistry 2e by Paul Flowers,Richard Langely,William R. Robinson,Klaus Hellmut Theopold Pdf

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.

Structure Determination by X-ray Crystallography

M. Ladd
Structure Determination by X ray Crystallography Book PDF

Author : M. Ladd
Publisher : Springer Science & Business Media
Page : 586 pages
File Size : 43,7 Mb
Release : 2013-03-07
Category : Science
ISBN : 9781461517931

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Structure Determination by X-ray Crystallography by M. Ladd Pdf

X-ray crystallography provides us with the most accurate picture we can get of atomic and molecular structures in crystals. It provides a hard bedrock of structural results in chemistry and in mineralogy. In biology, where the structures are not fully crystalline, it can still provide valuable results and, indeed, the impact here has been revolutionary. It is still an immense field for young workers, and no doubt will provide yet more striking developments of a major character. It does, however, require a wide range of intellectual application, and a considerable ability in many fields. This book will provide much help. It is a very straightforward and thorough guide to every aspect of the subject. The authors are ex perienced both as research workers and as teachers of standing, and this is shown in their clarity of exposition. There are plenty of illustrations and worked examples to aid the student to obtain a real grasp of the subject. The practical side is encouraged by the very clarity of the theory.

Atomic Hypothesis and the Concept of Molecular Structure

Zvonimir B. Maksic
Atomic Hypothesis and the Concept of Molecular Structure Book PDF

Author : Zvonimir B. Maksic
Publisher : Springer Science & Business Media
Page : 349 pages
File Size : 53,5 Mb
Release : 2013-03-09
Category : Science
ISBN : 9783642612794

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Atomic Hypothesis and the Concept of Molecular Structure by Zvonimir B. Maksic Pdf

"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.