Molecular Structure
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Molecular Structure
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Author : Norman L. Allinger
language : en
Publisher: John Wiley & Sons
Release Date : 2010-12-15
Molecular Structure written by Norman L. Allinger and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-12-15 with Science categories.
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.
Valency And Molecular Structure
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Author : E. Cartmell
language : en
Publisher: Butterworth-Heinemann
Release Date : 2013-10-22
Valency And Molecular Structure written by E. Cartmell and has been published by Butterworth-Heinemann this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-10-22 with Science categories.
Valency and Molecular Structure, Fourth Edition provides a comprehensive historical background and experimental foundations of theories and methods relating to valency and molecular structures. In this edition, the chapter on Bohr theory has been removed while some sections, such as structures of crystalline solids, have been expanded. Details of structures have also been revised and extended using the best available values for bond lengths and bond angles. Recent developments are mostly noted in the chapter on complex compounds, while a new chapter has been added to serve as an introduction to the spectroscopy of complex compounds. Other topics include the experimental foundation of the quantum theory; molecular-orbital method; ionic, hydrogen, and metallic bonds; structures of some simple inorganic compounds; and electronic spectra of transition-metal complexes. This publication is a useful reference for undergraduate students majoring in chemistry and other affiliated science subjects.
Equilibrium Molecular Structures
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Author : Jean Demaison
language : en
Publisher: CRC Press
Release Date : 2016-04-19
Equilibrium Molecular Structures written by Jean Demaison and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-04-19 with Science categories.
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
Advances In Molecular Structure Research
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Author : M. Hargittai
language : en
Publisher: Elsevier
Release Date : 1998-08-02
Advances In Molecular Structure Research written by M. Hargittai and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-08-02 with Science categories.
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.
The Determination Of Molecular Structure
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Author : Peter Jaffrey Wheatley
language : en
Publisher:
Release Date : 1962
The Determination Of Molecular Structure written by Peter Jaffrey Wheatley and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1962 with Molecules categories.
Beyond The Molecular Frontier
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Author : National Research Council
language : en
Publisher: National Academies Press
Release Date : 2003-03-19
Beyond The Molecular Frontier written by National Research Council and has been published by National Academies Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-03-19 with Science categories.
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.
Accurate Structure Determination Of Free Molecules
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Author : Jean Demaison
language : en
Publisher: Springer Nature
Release Date : 2020-12-02
Accurate Structure Determination Of Free Molecules written by Jean Demaison and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-12-02 with Science categories.
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.
Molecular Electronic Structure Theory
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Author : Trygve Helgaker
language : en
Publisher: John Wiley & Sons
Release Date : 2014-08-11
Molecular Electronic Structure Theory written by Trygve Helgaker and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-08-11 with Science categories.
Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.
The Determination Of Molecular Structure
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Author : P. J. Wheatley
language : en
Publisher:
Release Date : 1965
The Determination Of Molecular Structure written by P. J. Wheatley and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1965 with Molecular structure categories.
Molecular Structure By Diffraction Methods Volume 5
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Author : L. E. Sutton
language : en
Publisher: Royal Society of Chemistry
Release Date : 1977
Molecular Structure By Diffraction Methods Volume 5 written by L. E. Sutton and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 1977 with Diffraction categories.
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.