Computational And Experimental Studies On Addition And Substitution Reactions

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Computational And Experimental Studies On Addition And Substitution Reactions

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Author :
language : en
Publisher:
Release Date : 2014

Computational And Experimental Studies On Addition And Substitution Reactions written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014 with categories.

Computational Organic Chemistry

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Author : Steven M. Bachrach
language : en
Publisher: John Wiley & Sons
Release Date : 2007-07-27

Computational Organic Chemistry written by Steven M. Bachrach 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 2007-07-27 with Science categories.

"[This book] collects together, largely for the first time, a series of chapters dedicated to all the ways in which molecular modeling/computational chemistry can impact organic chemistry." -Christopher J. Cramer, author of Essentials ofComputational Chemistry: Theories and Models Computational Organic Chemistry provides a practical overview of the ways in which computational modeling methods and applications can be used in organic chemistry to predict the structure and reactivity of organic molecules. After a concise survey of computational methods, the book presents in-depth case studies that show how various computational methods have provided critical insight into the nature of organic mechanisms. With a focus on methodologies, this unique resource: * Discusses simple molecular properties, pericyclic reactions, carbenes and radicals, anion chemistry, solvent effects, and more * Features sidebars that offer a personal look at some of the leading practitioners in the field * Conveys the strengths and limitations of each method, so that readers develop a feel for the correct "tool" to use in the context of a specific problem * Further informs readers with a supporting Web site that provides links to materials cited and features a blog that discusses and provides links to new relevant articles at www.trinity.edu/sbachrac/coc/ This is a great reference for practicing physical organic and computational chemists, as well as a thought-provoking textbook for graduate-level courses in computational chemistry and organic chemistry.

Advanced Organic Chemistry

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Author : Francis A. Carey
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-06-27

Advanced Organic Chemistry written by Francis A. Carey and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-06-27 with Science categories.

The two-part, fifth edition of Advanced Organic Chemistry has been substantially revised and reorganized for greater clarity. The material has been updated to reflect advances in the field since the previous edition, especially in computational chemistry. Part A covers fundamental structural topics and basic mechanistic types. It can stand-alone; together, with Part B: Reaction and Synthesis, the two volumes provide a comprehensive foundation for the study in organic chemistry. Companion websites provide digital models for study of structure, reaction and selectivity for students and exercise solutions for instructors.

On The Nature Of Things

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Author :
language : en
Publisher:
Release Date : 2013

On The Nature Of Things written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013 with categories.

Advanced Organic Chemistry

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Author : Francis A. Carey
language : en
Publisher: Springer
Release Date : 1999-04-30

Advanced Organic Chemistry written by Francis A. Carey and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-04-30 with Science categories.

The purpose of this edition, like that of the earlier ones, is to provide the basis for a deeper understanding of the structures of organic compounds and the mechanisms of organic reactions. The level is aimed at advanced undergraduates and beginning graduate students. Our goals are to solidify the student's understanding of basic concepts provided by an introduction to organic chemistry and to present more information and detail, including quantitative information, than can be presented in the first course in organic chemistry. The first three chapters consider the fundamental topi~s of bonding theory, stereochemistry, and conformation. Chapter 4 discusses the techniques that are used to study and characterize reaction mechanisms. Chapter 9 focuses on aromaticity and the structural basis of aromatic stabilization. The remaining chapters consider basic reaction types, including substituent effects and stereochemistry. As compared to the earlier editions, there has been a modest degree of reorganization. The emergence of free-radical reactions in synthesis has led to the inclusion of certain aspects of free-radical chemistry in Part B. The revised chapter, Chapter 12, empha sizes the distinctive mechanistic and kinetic aspects of free-radical reactions. The synthetic applications will be considered in Part B. We have also split the topics of aromaticity and the reactions of aromatic compounds into two separate chapters, Chapters 9 and 10. This may facilitate use of Chapter 9, which deals with the nature of aromaticity, at an earlier stage if an instructor so desires.

Experimental And Computational Studies Of The Reaction Of Molecular Oxygen With Reduced Palladium Species

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Author : Brian Vincent Popp
language : en
Publisher:
Release Date : 2007

Experimental And Computational Studies Of The Reaction Of Molecular Oxygen With Reduced Palladium Species written by Brian Vincent Popp and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007 with categories.

Heterocycles From Carbenes And Nitrenes

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Author : Michael P. Doyle
language : en
Publisher: Springer Nature
Release Date : 2023-08-09

Heterocycles From Carbenes And Nitrenes written by Michael P. Doyle and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-08-09 with Science categories.

This book provides researchers in the fields of organic chemistry, organometallic chemistry and homogeneous catalysis with an overview of recent developments in the applications of reactions involving carbene and nitrene intermediates directed to the synthesis of heterocyclic compounds. Multiple pathways through which diverse heterocyclic compounds are accessed occur from a variety of carbene and nitrene precursors through C-H/X-H insertions, cycloadditions, ylide transformations, rearrangements, and cascade reactions. Catalytic processes that form metallo-carbenes and nitrenes offer unparalleled chemo-, regio-, and stereo-selectivities. Insights are provided into the scope of these methodologies and the inherent control of catalyst ligands on reaction selectivities.

Organic Reaction Mechanisms 2017

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Author : A. C. Knipe
language : en
Publisher: John Wiley & Sons
Release Date : 2020-07-20

Organic Reaction Mechanisms 2017 written by A. C. Knipe 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 2020-07-20 with Science categories.

Organic Reaction Mechanisms 2017, the 53rd annual volume in this highly successful and unique series, surveys research on organic reaction mechanisms described in the available literature dated 2017. The following classes of organic reaction mechanisms are comprehensively reviewed: • Reaction of Aldehydes and Ketones and their Derivatives • Reactions of Carboxylic, Phosphoric, and Sulfonic Acids and their Derivatives • Oxidation and Reduction • Carbenes and Nitrenes • Nucleophilic Aromatic Substitution • Electrophilic Aromatic Substitution • Carbocations • Nucleophilic Aliphatic Substitution • Carbanions and Electrophilic Aliphatic Substitution • Elimination Reactions • Polar Addition Reactions • Cycloaddition Reactions • Molecular Rearrangements An experienced team of authors compile these reviews every year, so that the reader can rely on a continuing quality of selection and presentation.

Experimental And Computational Studies For Various Organic Systems

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Author : Shijing Xia
language : en
Publisher:
Release Date : 2008

Experimental And Computational Studies For Various Organic Systems written by Shijing Xia and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with Chemistry, Organic categories.

Abstract: The electronic properties and the thermodynamic preferences for O2 addition to various tetrathiatriarylmethyl (TAM)-type triarylmethyl (trityl) radicals were experimentally and theoretically investigated. The radicals' stability in the presence of O2 and biological milieu was also experimentally assessed. Results showed that H substitution on the aromatic ring affects the trityl radical's stability and may lead to substitution reactions in cellular systems. We proposed that this degradation process involves an arylperoxyl radical that can further decompose to alcohol or quinone products. Computational approaches were also being used to search for spin probes with improved stability and enhanced chemical and biological properties. A signature absorbance at 392 nm, which is generated from acetonitrile solutions of N-hydroxypyridin-2-thione in the presence of trans-stilbene, was used in competitive laser flash photolysis (LFP) experiments to determine rate constants of reactions for hydroxyl radical with sixteen different benzene derivatives. Structure-reactivity relationships for these reactions were derived. Computational studies were employed to reveal the details of these reactions. The tautomerism and photochemistry of N-hydroxypyridones (NHPs) and N-hydroxy-pyridinethiones (NHPTs) were also studied theoretically in order to find some potential radical precursors or probes for hydroxyl radical reactions with aromatics. To avoid the problems typically encountered in the measurement of rate constants of superoxide radical trapping by nitrones, a more straightforward approach, stopped-flow UV methodology, has been developed by using KO2 as a direct source of superoxide radical. The absolute rate constants for the reactions of superoxide radical anion with five different spin traps were measured experimentally. The conformational and IR spectroscopic studies of several novel capsules were studied computationally. The theoretical data rationalized the experimental results, and demonstrated, along with experimental data, that these compounds have a tendency to associate intramolecularly. The conformational dynamics and thermodynamics of a series of monovalent ureas, the synthetic divalent urea and its dimer were computationally studied using the B3LYP/6-31+G** level of theory which was validated to be a suitable method to study this system. Theoretical studies were also employed to study the radical-addition reactions of benzene with 13 radicals as well as regio- and diastereo-selectivity in the dimethyl dioxirane (DMDO) mediated epoxidation of carbohydrate-based oxepines.

Advanced Organic Chemistry

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Author : Francis A. Carey
language : en
Publisher: Springer
Release Date : 2008-05-27

Advanced Organic Chemistry written by Francis A. Carey and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-05-27 with Science categories.

The two-part, fifth edition of Advanced Organic Chemistry has been substantially revised and reorganized for greater clarity. The material has been updated to reflect advances in the field since the previous edition, especially in computational chemistry. Part A covers fundamental structural topics and basic mechanistic types. It can stand-alone; together, with Part B: Reaction and Synthesis, the two volumes provide a comprehensive foundation for the study in organic chemistry. Companion websites provide digital models for study of structure, reaction and selectivity for students and exercise solutions for instructors.