Theoretical Organic Chemistry

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Author: C. Párkányi
Publisher: Elsevier
ISBN: 9780080542720
Size: 65.61 MB
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Theoretical Organic Chemistry by C. Párkányi


Original Title: Theoretical Organic Chemistry

This volume is devoted to the various aspects of theoretical organic chemistry. In the nineteenth century, organic chemistry was primarily an experimental, empirical science. Throughout the twentieth century, the emphasis has been continually shifting to a more theoretical approach. Today, theoretical organic chemistry is a distinct area of research, with strong links to theoretical physical chemistry, quantum chemistry, computational chemistry, and physical organic chemistry. The objective in this volume has been to provide a cross-section of a number of interesting topics in theoretical organic chemistry, starting with a detailed account of the historical development of this discipline and including topics devoted to quantum chemistry, physical properties of organic compounds, their reactivity, their biological activity, and their excited-state properties.

Computational Theoretical Organic Chemistry

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Author: Imre G. Csizmadia
Publisher: Springer Science & Business Media
ISBN: 9400984723
Size: 15.20 MB
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Computational Theoretical Organic Chemistry by Imre G. Csizmadia


Original Title: Computational Theoretical Organic Chemistry

As a general rule any interdisciplinary subject and that includes Computational Theoretical Organic Chemistry (CTOC) incorporates people from the two overlaping areas. In this case the overlaping areas are Computational Theoretical Chemistry and Organic Chemistry. Since CTOC is a relatively young science, people continue to shift from their major discipline to this area. At this particular time in history we have to accept in CTOC people who were trained in Computational Theoretical Chemistry and do not know very much about Organic Chemistry, but more often the opposite case is operative Experimental Organic Chemistry who have not been exposed to Computational Theoretical Chemistry. This situation made NATO Advanced Study Institute in the field of CTOC necessary. The inhomogenity outlined above was present in the NATO Advanced Study Institute, held at Menton in July 1980, and to some degree it is noticable from the content of this volume. This book contains 20 contributions. The first contribution is an Introduc tion chapter in which the initiated experimental chemists are briefed about the subject matter. The last chapter describes very briefly the "Computational Laboratory" that was designed to help people with an experimental back ground in order to obtain some first hand experience. Between the first and the last chapters there are 18 contributions. These contributions were arranged in a spectrum from the exclusively method oriented papers to the applications of existing computational methods to problems of interest in Organic Chemistry.

Introduction To Theoretical Organic Chemistry And Molecular Modelling

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Author: William B. Smith
Publisher: Wiley-VCH
ISBN: 9780471186434
Size: 57.45 MB
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Introduction To Theoretical Organic Chemistry And Molecular Modelling by William B. Smith


Original Title: Introduction To Theoretical Organic Chemistry And Molecular Modelling

"Introduction to Theoretical Organic Chemistry" provides an introduction for chemists with a limited mathematical background, yet need a working understanding of quantum chemistry as applied to problems in organic chemistry. This book is unique in that it is written at the level of the advanced undergraduate or beginning graduate student in organic chemistry, whose exposure to theoretical chemistry is relatively recent. It fills a niche in that most books on theoretical organic chemistry are written by theoretical or computational chemists, whereas this book is written by an organic chemist. The book covers molecular modeling computer software, and offers a useful guide to the scope and limitations of each program, along with specific examples of input and output for several of the most popular software. Numerous examples and exercises are provided.

Applications Of Mo Theory In Organic Chemistry

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Author: I.G. Csizmadia
Publisher: Elsevier
ISBN: 148316392X
Size: 34.52 MB
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Applications Of Mo Theory In Organic Chemistry by I.G. Csizmadia


Original Title: Applications Of Mo Theory In Organic Chemistry

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.

Theoretical Organic Chemistry

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Author: Julius B. (Julius Berend) 1859-1 Cohen
Publisher: Wentworth Press
ISBN: 9781363682485
Size: 67.38 MB
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Theoretical Organic Chemistry by Julius B. (Julius Berend) 1859-1 Cohen


Original Title: Theoretical Organic Chemistry

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