Applications of MO Theory in Organic Chemistry
Applications of MO Theory in Organic Chemistry

Author: I.G. Csizmadia

Publisher: Elsevier

Published: 2013-09-17

Total Pages: 641

ISBN-13: 148316392X

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Applications of MO Theory in Organic Chemistry is a documentation of the proceedings of the First Theoretical Organic Chemistry meeting. This text is divided into five sections. Section A contains contributions ranging from the stereochemistry of stable molecules, radicals, and molecular ions, through hydrogen bonding and ion solvation to mathematical analyses of energy hypersurfaces. Section B deals with theoretical studies of organic reactions, including basecatalyzed hydrolysis, protonation, epoxidation, and electrophilic addition to double and triple bonds. Section C consists of topics starting with a qualitative configuration interaction treatment of thermal and photochemical organic reactions, followed by ab initio treatments of photochemical intermediates and a consideration of the role of Rydberg and valence-shell states in photochemistry. Section D provides analyses of methods for the determination and characterization of localized MO and discussions of correlated electron pair functions. Section E covers a very wide range from the application of statistical physics to the treatment of molecular interactions with their environments to a challenge to theoretical organic chemists in the field of natural products, and an introduction to information theory in organic chemistry. This book is a good source of information for students and researchers conducting study on the many areas in theoretical organic chemistry.

Foundations of Crystallography with Computer Applications
Foundations of Crystallography with Computer Applications

Author: Maureen M. Julian

Publisher: CRC Press

Published: 2014-10-03

Total Pages: 680

ISBN-13: 1466552921

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Taking a straightforward, logical approach that emphasizes symmetry and crystal relationships, Foundations of Crystallography with Computer Applications, Second Edition provides a thorough explanation of the topic for students studying the solid state in chemistry, physics, materials science, geological sciences, and engineering. It is also written

Structure Determination by X-Ray Crystallography
Structure Determination by X-Ray Crystallography

Author: M. F. C. Ladd

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 404

ISBN-13: 1461579333

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Crystallography may be described as the science of the structure of materi als, using this word in its widest sense, and its ramifications are apparent over a broad front of current scientific endeavor. It is not surprising, therefore, to find that most universities offer some aspects of crystallography in their undergraduate courses in the physical sciences. It is the principal aim of this book to present an introduction to structure determination by X-ray crystal lography that is appropriate mainly to both final-year undergraduate studies in crystallography, chemistry, and chemical physics, and introductory post graduate work in this area of crystallography. We believe that the book will be of interest in other disciplines, such as physics, metallurgy, biochemistry, and geology, where crystallography has an important part to play. In the space of one book, it is not possible either to cover all aspects of crystallography or to treat all the subject matter completely rigorously. In particular, certain mathematical results are assumed in order that their applications may be discussed. At the end of each chapter, a short bibliog raphy is given, which may be used to extend the scope of the treatment given here. In addition, reference is made in the text to specific sources of information. We have chosen not to discuss experimental methods extensively, as we consider that this aspect of crystallography is best learned through practical experience, but an attempt has been made to simulate the interpretive side of experimental crystallography in both examples and exercises.

Modern X-Ray Analysis on Single Crystals
Modern X-Ray Analysis on Single Crystals

Author: Peter Luger

Publisher: Walter de Gruyter

Published: 2014-04-01

Total Pages: 370

ISBN-13: 3110370611

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An excellent book for professional crystallographers! In 2012 the crystallographic community celebrated 100 years of X-ray diffraction in honour of the pioneering experiment in 1912 by Max von Laue, Friedrich and Knipping. Experimental developments e.g. brilliant X-ray sources, area detection, and developments in computer hardware and software have led to increasing applications in X-ray analysis. This completely revised edition is a guide for practical work in X-ray analysis. An introduction to basic crystallography moves quickly to a practical and experimental treatment of structure analysis. Emphasis is placed on understanding results and avoiding pitfalls. Essential reading for researchers from the student to the professional level interested in understanding the structure of molecules.

World Directory of Crystallographers
World Directory of Crystallographers

Author: Allan L. Bednowitz

Publisher: Springer Science & Business Media

Published: 2013-04-17

Total Pages: 275

ISBN-13: 9401737010

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A brief historical account of the background leading to the publication of the first four editions of the World Directory of Crystallographers was presented by G. Boom in his preface to the Fourth Edition, published late in 1971. That edition was produced by traditional typesetting methods from compilations of biographical data prepared by national Sub-Editors. The major effort required to produce a directory by manual methods provided the impetus to use computer techniques for the Fifth Edition. The account of the production of the first computer assisted Directory was described by S.C. Abrahams in the preface of the Fifth Edition. Computer composition, which required a machine readable data base, offered several major advantages. The choice of typeface and range of characters was flexible. Corrections and additions to the data base were rapid and, once established, it was hoped updating for future editions would be simple and inexpensive. The data base was put to other Union uses, such as preparation of mailing labels and formulation of lists of crystallographers with specified common fields of interest. The Fifth Edition of the World Directory of Crystallographers was published in June of 1977, the Sixth in May of 1981. The Subject Indexes for the Fifth and Sixth Editions were printed in 1978 and 1981 respectively, both having a limited distribution.

X-Ray and Neutron Diffraction
X-Ray and Neutron Diffraction

Author: G. E. Bacon

Publisher: Elsevier

Published: 2013-09-03

Total Pages: 393

ISBN-13: 1483158292

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X-Ray and Neutron Diffraction describes the developments of the X-ray and the various research done in neutron diffraction. Part I of the book concerns the principles and applications of the X-ray and neutrons through their origins from classical crystallography. The book explains the use of diffraction methods to show the highly regular arrangement of atoms that forms a continuous pattern in three-dimensional space. The text evaluates the limitations and benefits of using the different types of radiation sources, whether these are X-rays, neutrons, or electrons. Part II is a collection of reprints discussing the development of techniques that includes a modification of the Bragg method, which is a method of X-ray crystal analysis. One paper presents an improved numerical method of two-dimensional Fourier synthesis for crystals. This method uses a greatly reduced process of arrangement of sets of figures found in the two-dimensional Fourier series. The book also notes the theoretical considerations and the practical details, and then addresses precautions against possible inclusions of errors in this method. The text deals as well with the magnetic scattering of neutrons, and one paper presents a simple method of gathering information about the magnetic moment of the neutron besides the traditional Stern-Gerlach method. Nuclear scientists and physicists, atomic researchers, and nuclear engineers will greatly appreciate the book.