Experimental And Computational Studies For Various Organic Systems
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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.
Computational And Experimental Studies Of Organic Systems
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Author : Renela María Valladares
language : en
Publisher:
Release Date : 1996
Computational And Experimental Studies Of Organic Systems written by Renela María Valladares and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with Magnetic materials categories.
Computational And Experimental Studies Of Organic Systems
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Author : Renela María Valladares
language : en
Publisher:
Release Date : 1996
Computational And Experimental Studies Of Organic Systems written by Renela María Valladares and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with Magnetic materials categories.
Computational Organic Chemistry
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Author : Steven M. Bachrach
language : en
Publisher: John Wiley & Sons
Release Date : 2014-03-03
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 2014-03-03 with Science categories.
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 www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.
Combined Experimental And Computational Studies Of The Polymorphism Of Small Organic Molecules
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Author :
language : en
Publisher:
Release Date : 2006
Combined Experimental And Computational Studies Of The Polymorphism Of Small Organic Molecules written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006 with categories.
Advances In Physical Organic Chemistry
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Author : Ian Williams
language : en
Publisher: Academic Press
Release Date : 2012-12-04
Advances In Physical Organic Chemistry written by Ian Williams and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-04 with Science categories.
Advances in Physical Organic Chemistry provides the chemical community with authoritative and critical assessments of the many aspects of physical organic chemistry. The field is a rapidly developing one, with results and methodologies finding application from biology to solid state physics. Reviews the application of quantitative and mathematical methods towards understanding chemical problems Covers organic, organometallic, bioorganic, enzymes and materials topics
Helicenes
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Author : Jeanne Crassous
language : en
Publisher: John Wiley & Sons
Release Date : 2022-08-09
Helicenes written by Jeanne Crassous 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 2022-08-09 with Science categories.
Helicenes A thorough introduction to everything there is to know about this fascinating compound class The intriguing nature of this highly interesting compound class has inspired much research over the last decade, and much of what has been produced is highly interdisciplinary, with applications found in catalysis, material science, and spectroscopy. Indeed, the field has reached maturity such that elegant synthetic methods are now available and novel applications in arenas such as enantioselective catalysis and optoelectronics are appearing. Helicenes provides not only an introduction to the synthesis of the fascinating compound class of helicenes, but also describes the properties and, most importantly, their applications. The book thoroughly explains several synthetic routes from classical to state-of-the-art methods. In addition, the different classes of helicene-based molecules – organic, organometallic, oligo-meric, and multidimensional – are covered. Helicenes readers will also find: Edited by world-leading experts in the field of chirality A comprehensive and well-structured approach that deals with every aspect of this compound class Discussions of the applications of helicenes in organic synthesis, photophysics, material science, optoelectronic devices, on-surface chemistry, and theoretical calculations A special focus on the applications of helicenes in catalysis, optoelectronics, non-linear optics, and chiroptical spectroscopy Chapters focusing on helicenes as theoretical helically chiral models Helicenes is an essential reference for organic chemists, materials scientists, spectroscopists, polymer chemists, inorganic chemists, and catalytic chemists, as well as students in these fields and libraries supplying them.
Computational Spectroscopy
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Author : Jörg Grunenberg
language : en
Publisher: John Wiley & Sons
Release Date : 2011-08-24
Computational Spectroscopy written by Jörg Grunenberg 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 2011-08-24 with Science categories.
Unique in its comprehensive coverage of not only theoretical methods but also applications in computational spectroscopy, this ready reference and handbook compiles the developments made over the last few years, from single molecule studies to the simulation of clusters and the solid state, from organic molecules to complex inorganic systems and from basic research to commercial applications in the area of environment relevance. In so doing, it covers a multitude of apparatus-driven technologies, starting with the common and traditional spectroscopic methods, more recent developments (THz), as well as rather unusual methodologies and systems, such as the prediction of parity violation, rare gas HI complexes or theoretical spectroscopy of the transition state. With its summarized results of so many different disciplines, this timely book will be of interest to newcomers to this hot topic while equally informing experts about developments in neighboring fields.
Computational Studies
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Author : Ambrish Kumar Srivastava
language : en
Publisher: CRC Press
Release Date : 2024-08-06
Computational Studies written by Ambrish Kumar Srivastava and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-08-06 with Science categories.
The book covers a diverse range of topics based on computational studies, including modeling and simulations based on quantum chemical studies and molecular dynamics (MD) simulations. It contains quantum chemical studies on several molecules, including biologically relevant molecules and liquid crystals and various aspects of superatomic clusters including superalkalis and superhalogens. It gives an overview of MD simulations and their applications on biomolecular systems such as HIV-1 protease and integrase. Features: Includes first principle methods, density functional theory, as well as molecular dynamics simulations. Explores quantum chemical studies on several molecules. Gives readers an overview of the power of computation. Discusses superatomic clusters, superalkalis, and superhalogens. Covers themes from molecules, clusters, materials, as well as biophysical systems. This book is aimed at researchers and graduate students in materials science and computational and theoretical chemistry.
Theoretical And Computational Aspects Of Magnetic Organic Molecules
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Author : Sambhu N. Datta
language : en
Publisher: World Scientific
Release Date : 2014
Theoretical And Computational Aspects Of Magnetic Organic Molecules written by Sambhu N. Datta and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014 with Science categories.
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.