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Author: Norman L. Allinger
Publisher: John Wiley & Sons
ISBN: 1118043529
Category : Science
Languages : en
Pages : 356
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Book Description
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.
Author: Norman L. Allinger
Publisher: John Wiley & Sons
ISBN: 1118043529
Category : Science
Languages : en
Pages : 356
Get Book Here
Book Description
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.
Author: E. Cartmell
Publisher: Butterworth-Heinemann
ISBN: 1483140601
Category : Science
Languages : en
Pages : 352
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Book Description
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.
Author: Manfred Reichenbächer
Publisher: Springer Science & Business Media
ISBN: 3642243894
Category : Science
Languages : en
Pages : 500
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Book Description
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.
Author: Trygve Helgaker
Publisher: John Wiley & Sons
ISBN: 1119019559
Category : Science
Languages : en
Pages : 949
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Book Description
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.
Author: W. H. Flygare
Publisher: Prentice Hall
ISBN:
Category : Science
Languages : en
Pages : 728
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Book Description
Good,No Highlights,No Markup,all pages are intact, Slight Shelfwear,may have the corners slightly dented, may have slight color changes/slightly damaged spine.
Author: Paul Flowers
Publisher:
ISBN: 9781947172623
Category : Chemistry
Languages : en
Pages : 0
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Book Description
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.
Author: Xiao-Feng Pang
Publisher: World Scientific
ISBN: 9814440434
Category : Nature
Languages : en
Pages : 491
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Book Description
This book provides a broad and complete introductions to the molecular structure, novel and anomalous properties, nonlinear excitations, soliton motions, magnetization, and biological effects of water. These subjects are described by both experimental results and theoretical analyses. These contents are very interesting and helpful to elucidate and explain the problem of what is on earth water. This book contains the research results of the author and plenty of scientists in recent decades. Water: Molecular Structure and Properties is self-contained and unified in presentation. It may be used as an advanced textbook by graduate students and even ambitious undergraduates in Physics and Biology. It is also suitable for the researchers and engineers in Physics, Biology and water science.
Author: Lemont Burwell Kier
Publisher:
ISBN: 9780124065550
Category : Medical
Languages : en
Pages : 286
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Book Description
The electrotopological state is a new approach to defining key structural features of a molecule in drug design. Combining both electronic and topological attributes, the E-State index facilitates the development of a structure - activity model, the definition of a pharmacophore, and the search through a database for similar or dissimilar compounds. The background for the method, the concept of the intrinsic state, and the E-State index as a function of the atom or group within the field of all atoms in a molecule are all described in this primer for a new structure paradigm. Software on the bundled CD-ROM allows the reader to compute and display the E-State indices for molecules, while examples in the book illustrate strategies that can be used in drug research.
Author: John R. Ferraro
Publisher: Springer Science & Business Media
ISBN: 1461548217
Category : Mathematics
Languages : en
Pages : 235
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Book Description
This volume is a consequence of a series of seminars presented by the authors at the Infrared Spectroscopy Institute, Canisius College, Buffalo, New York, over the last nine years. Many participants on an intermediate level lacked a sufficient background in mathematics and quantum mechan ics, and it became evident that a non mathematical or nearly nonmathe matical approach would be necessary. The lectures were designed to fill this need and proved very successful. As a result of the interest that was developed in this approach, it was decided to write this book. The text is intended for scientists and students with only limited theore tical background in spectroscopy, but who are sincerely interested in the interpretation of molecular spectra. The book develops the detailed selection rules for fundamentals, combinations, and overtones for molecules in several point groups. Detailed procedures used in carrying out the normal coordinate treatment for several molecules are also presented. Numerous examples from the literature illustrate the use of group theory in the in terpretation of molecular spectra and in the determination of molecular structure.
Author: Robert R. Crichton
Publisher: Elsevier
ISBN: 0080556221
Category : Science
Languages : en
Pages : 383
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Book Description
The importance of metals in biology, the environment and medicine has become increasingly evident over the last twenty five years. The study of the multiple roles of metal ions in biological systems, the rapidly expanding interface between inorganic chemistry and biology constitutes the subject called Biological Inorganic Chemistry. The present text, written by a biochemist, with a long career experience in the field (particularly iron and copper) presents an introduction to this exciting and dynamic field. The book begins with introductory chapters, which together constitute an overview of the concepts, both chemical and biological, which are required to equip the reader for the detailed analysis which follows. Pathways of metal assimilation, storage and transport, as well as metal homeostasis are dealt with next. Thereafter, individual chapters discuss the roles of sodium and potassium, magnesium, calcium, zinc, iron, copper, nickel and cobalt, manganese, and finally molybdenum, vanadium, tungsten and chromium. The final three chapters provide a tantalising view of the roles of metals in brain function, biomineralization and a brief illustration of their importance in both medicine and the environment.Relaxed and agreeable writing style. The reader will not only fiind the book easy to read, the fascinating anecdotes and footnotes will give him pegs to hang important ideas on.Written by a biochemist. Will enable the reader to more readily grasp the biological and clinical relevance of the subject.Many colour illustrations. Enables easier visualization of molecular mechanismsWritten by a single author. Ensures homgeneity of style and effective cross referencing between chapters
