computational organic chemistry

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Computational Organic Chemistry

Author : Steven M. Bachrach
ISBN : 9781118671221
Genre : Science
File Size : 60. 25 MB
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The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.

Experiments In Computational Organic Chemistry

Author : Warren J. Hehre
ISBN : 0964349507
Genre : Science
File Size : 26. 78 MB
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Computational Theoretical Organic Chemistry

Author : Imre G. Csizmadia
ISBN : 9789400984721
Genre : Science
File Size : 71. 81 MB
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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.

Computational Advances In Organic Chemistry Molecular Structure And Reactivity

Author : Cemil Ögretir
ISBN : 9789401132626
Genre : Science
File Size : 34. 43 MB
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The lecturers as well as the participants came from varied scientific backgrOlUldsfor the NATO -Advanced Study Institute (ASDheld atAltinoluk, Edremit. Turkey during the period of July 31 -August 12 1989. The lecturers were University Professors from the USA, Canada, England, C'-.ermany, France and Spain and they covered a broad spectrwn of specialities from methodology t.o appications. On the other hand students coming from the various NATO countries arrived with an inhomogeneous background to absorb the broad spectnUIl of material covered by the lecturers. However, by the end of the two week period of the ASI, that initial difference in scientific background had been reduced substantially . The lecturers had covered subject matters from the most fundamental to the most applied aspects of theoretical and computational organic chemistry. The lectures were argnmented with tutorial sessions and computational laboratory led by a small group of carefnlly selected tutors. Overall, this NATO -ASI was a ~at success and the Editors are hopeful that the present volume will communicate the scientific success and will radiate the intellectual spirit of the meeting.

A Laboratory Book Of Computational Organic Chemistry

Author : Warren J. Hehre
ISBN : 0964349558
Genre : Chemistry, Organic
File Size : 50. 25 MB
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Computational Organic Chemistry

Author : Madhukar G. Kasar
ISBN : 9350303124
Genre :
File Size : 31. 38 MB
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Applied Theoretical Organic Chemistry

Author : Tantillo Dean J
ISBN : 9781786344106
Genre : Science
File Size : 82. 82 MB
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This book provides state-of-the-art information on how studies in applied theoretical organic chemistry are conducted. It highlights the many approaches and tools available to those interested in using computational chemistry to predict and rationalize structures and reactivity of organic molecules. Chapters not only describe theoretical techniques in detail, but also describe recent applications and offer practical advice. Authored by many of the world leaders in the field of applied theoretical chemistry, this book is perfect for both practitioners of computational chemistry and synthetic and mechanistic organic chemists curious about applying computational techniques to their research. Contents: Modeling Organic Reactions — General Approaches, Caveats, and Concerns (Stephanie R Hare, Brandi M Hudson and Dean J Tantillo) Overview of Computational Methods for Organic Chemists (Edyta M Greer and Kitae Kwon) Brief History of Applied Theoretical Organic Chemistry (Steven M Bachrach) Solvation (Carlos Silva Lopez and Olalla Nieto Faza) Conformational Searching for Complex, Flexible Molecules (Alexander C Brueckner, O Maduka Ogba, Kevin M Snyder, H Camille Richardson and Paul Ha-Yeon Cheong) NMR Prediction (Kelvin E Jackson and Robert S Paton) Energy Decomposition Analysis and Related Methods (Israel Fernández) Systems with Extensive Delocalization (L Zoppi and K K Baldridge) Modern Treatments of Aromaticity (Judy I-Chia Wu) Weak Intermolecular Interactions (Rajat Maji and Steven E Wheeler) Predicting Reaction Pathways from Reactants (Romain Ramozzi, W M C Sameera and Keiji Morokuma) Unusual Potential Energy Surfaces and Nonstatistical Dynamic Effects (Charles Doubleday) The Distortion/Interaction Model for Analysis of Activation Energies of Organic Reactions (K N Houk, Fang Liu, Yun-Fang Yang and Xin Hong) Spreadsheet-Based Computational Predictions of Isotope Effects (O Maduka Ogba, John D Thoburn and Daniel J O'Leary) Stereoelectronic Effects: Analysis by Computational and Theoretical Methods (Gabriel dos Passos Gomes and Igor Alabugin) pKa Prediction (Yijie Niu and Jeehiun K Lee) Issues Particular to Organometallic Reactions (Gang Lu, Huiling Shao, Humair Omer and Peng Liu) Computationally Modeling Nonadiabatic Dynamics and Surface Crossings in Organic Photoreactions (Arthur Winter) Challenges in Predicting Stereoselectivity (Elizabeth H Krenske) Readership: Practitioners of computational chemistry and synthetic and mechanistic organic chemists curious about applying computational techniques to their research. Keywords: Organic Chemistry;Theoretical Chemistry;Stereoselectivity;NMR Prediction;pKa Prediction;Organic PhotoreactionsReview: Key Features: A particular strength is the mix of theoretical background, informative examples and practical advice provided Chapters are authored by many of world leaders in the field of applied theoretical chemistry

Organic And Bio Molecular Chemistry Volume Ii

Author : Francesco Nicotra
ISBN : 9781905839995
Genre :
File Size : 76. 72 MB
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Organic And Bio-Molecular Chemistry is the component of Encyclopedia of Chemical Sciences, Engineering and Technology Resources in the global Encyclopedia of Life Support Systems (EOLSS), which is an integrated compendium of twenty one Encyclopedias. The Theme on Organic And Bio-Molecular Chemistry in the Encyclopedia of Chemical Sciences, Engineering and Technology Resources deal with the discipline that studies the molecules of life, which are made by carbon atoms, and includes also all the synthetic compounds the skeletons of which contain carbon atoms. The first chapter describes in general terms, for not expert readers, what Organic and Bio-molecular chemistry is, the nature and behavior of organic compounds in living organisms, the importance of organic compounds in the market and in our every day life. The subsequent chapters are organized in order to provide the reader with information on the structure, reactivity, analysis and different applications of Organic Compounds. These two volumes are aimed at the following five major target audiences: University and College students Educators, Professional practitioners, Research personnel and Policy analysts, managers, and decision makers and NGOs.

Computational Chemistry

Author : Errol G. Lewars
ISBN : 9783319309163
Genre : Science
File Size : 54. 17 MB
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This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to be tested in greater depth - this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book. div“/div>

Theoretical And Computational Aspects Of Magnetic Organic Molecules

Author : Sambhu N. Datta
ISBN : 9781908977229
Genre : Science
File Size : 67. 68 MB
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Organic materials with extraordinary magnetic properties promise a wide range of light, flexible, and inexpensive alternatives to familiar metal-based magnets. Individual organic molecules with high magnetic moments will be the foundation for design and fabrication of these materials. This book provides a systematic understanding of the structure and properties of organic magnetic molecules. After a summary of the phenomenon of magnetism at the molecular level, it presents a survey of the challenges to theoretical description and evaluation of the magnetic character of open-shell molecules, and an overview of recently developed methods and their successes and shortfalls. Several fields of application, including very strong organic molecular magnets and photo-magnetic switches, are surveyed. Finally, discussions on metal-based materials and simultaneously semiconducting and ferromagnetic extended systems and solids point the way toward future advances. The reader will find a comprehensive discourse on current understanding of magnetic molecules, a thorough survey of computational methods of characterizing known and imagined molecules, simple rules for design of larger magnetic systems, and a guide to opportunities for progress toward organic magnets.

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