High Resolution Nmr Spectroscopy Understanding Molecules And Their Electronic Structures
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High Resolution Nmr Spectroscopy Understanding Molecules And Their Electronic Structures
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Author :
language : en
Publisher: Newnes
Release Date : 2013-06-08
High Resolution Nmr Spectroscopy Understanding Molecules And Their Electronic Structures written by and has been published by Newnes this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-08 with Science categories.
The progress in nuclear magnetic resonance (NMR) spectroscopy that took place during the last several decades is observed in both experimental capabilities and theoretical approaches to study the spectral parameters. The scope of NMR spectroscopy for studying a large series of molecular problems has notably broadened. However, at the same time, it requires specialists to fully use its potentialities. This is a notorious problem and it is reflected in the current literature where this spectroscopy is typically only used in a routine way. Also, it is seldom used in several disciplines in which it could be a powerful tool to study many problems. The main aim of this book is to try to help reverse these trends.This book is divided in three parts dealing with 1) high-resolution NMR parameters; 2) methods for understanding high-resolution NMR parameters; and 3) some experimental aspects of high-resolution NMR parameters for studying molecular structures. Each part is divided into chapters written by different specialists who use different methodologies in their work. In turn, each chapter is divided into sections. Some features of the different sections are highlighted: it is expected that part of the readership will be interested only in the basic aspects of some chapters, while other readers will be interested in deepening their understanding of the subject dealt with in them. - Shows how NMR parameters are useful for structure assignment as well as to obtain insight on electronic structures - Emphasis on conceptual aspects - Contributions by specialists who use the discussed methodologies in their everyday work
High Resolution Nmr Spectroscopy
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Author : Krystyna Kamieńska-Trela
language : en
Publisher: Elsevier Inc. Chapters
Release Date : 2013-06-08
High Resolution Nmr Spectroscopy written by Krystyna Kamieńska-Trela and has been published by Elsevier Inc. Chapters this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-08 with Science categories.
This chapter is devoted to the 1–3JCCs and to the factors influencing their magnitude. The experimental and calculated J data presented in the subsequent parts of the chapter are arranged with the thought of showing how hybridization, substituent electronegativity, the complex and hydrogen bond formation, and geometry of the compound bear on the JCC magnitude and which range of changes can be expected for a given type of coupling when all these effects are taken into account. The subsequent sections are devoted to the couplings across single, double, and triple CC bonds and to the couplings in aromatic and heteroaromatic systems and in the compounds of biological importance. It is also shown that at the present level of theory, it is possible in many cases to reproduce the experimental J values very exactly, achieving one-to-one correspondence.
High Resolution Nmr Spectroscopy
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Author : Rubén H. Contreras
language : en
Publisher: Elsevier Inc. Chapters
Release Date : 2013-06-08
High Resolution Nmr Spectroscopy written by Rubén H. Contreras and has been published by Elsevier Inc. Chapters this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-08 with Science categories.
In this chapter, several nJXY SSCC trends involving the X and Y light atoms are discussed with considerable detail for different values of n, the number of formal bonds separating both coupling nuclei. First, couplings contributed mainly by the FC interaction are considered. Insight into their transmission mechanisms is obtained using at least one of the following three approaches: (a) the qualitative model described in ; (b) the FCCP-CMO approach, that is, studying Fermi contact coupling pathways in terms of canonical molecular orbitals; and (c) by using explicitly the known connection between the Fermi Hole and the FC term transmissions. Among others, the following interesting examples are mentioned, the “Perlin effect” for n=1 and X=C and Y=either C or H. The different signs known experimentally for analogous geminal couplings are discussed in terms of exchange interactions taking place in the region where both bonds overlap. For multicyclic compounds with n=4, the FC transmission between bridgehead carbon atoms is rationalized in terms of series of concatenated sequences of hyperconjugative interactions involving those bridgehead atoms. Although the main emphasis is put on the FC term for different SSCCs, some discussions include also “noncontact” terms, where the PSO and DSO terms are described in some detail. In some cases, they are discussed in terms of the qualitative model described in , and examples where the “geometric effect” can be envisaged on physical grounds are described. This is only a brief description of some of the many interesting examples discussed within this chapter.
High Resolution Nmr Spectroscopy
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Author : Jean-Cyrille Hierso
language : en
Publisher: Elsevier Inc. Chapters
Release Date : 2013-06-08
High Resolution Nmr Spectroscopy written by Jean-Cyrille Hierso and has been published by Elsevier Inc. Chapters this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-08 with Science categories.
Spin–spin coupling constant J provides decisive data for organic compound characterization. This electron-mediated coupling is usually taught as transmitted between covalently bonded magnetic atoms. However, this physical interaction between nuclear spins is much more complex than that with regard to chemical bonding concept. Independent experimental and theoretical studies related to small organic and organometallic species (molecular mass below 2000gmol−1) have highlighted the existence of J couplings operating via clearly nonbonded interactions and known as “through-space” couplings. Interactions of this type are frequently reported and couplings involving 19F, 13C, 77Se, 15N, 31P, or 1H in hydrogen bonding are now clearly identifiable. This chapter aims to clarify this phenomenon often poorly known by routine users of NMR. Thus, nonbonded spin couplings can provide critical data for studying and determining molecular structures both in solution and in the solid state. This is illustrated herein through selected examples picked in different families of small organic and organometallic compounds.
High Resolution Nmr Spectroscopy
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Author : J.M. García de la Vega
language : en
Publisher: Elsevier Inc. Chapters
Release Date : 2013-06-08
High Resolution Nmr Spectroscopy written by J.M. García de la Vega and has been published by Elsevier Inc. Chapters this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-08 with Science categories.
Natural bond orbital and natural J-coupling methods are used for the analysis of the Fermi-contact contributions to spin–spin coupling constant (SSCC). In this way, the SSCCs are partitioned into three contributions: Lewis, delocalization, and repolarization. This partition is applied to the study of some chemical systems to explain the main electron delocalization effects on SSCCs.
Annual Reports On Nmr Spectroscopy
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Author :
language : en
Publisher: Academic Press
Release Date : 2019-01-26
Annual Reports On Nmr Spectroscopy written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-01-26 with Science categories.
Annual Reports on NMR Spectroscopy, Volume 96, provides an in-depth accounting of progress in nuclear magnetic resonance (NMR) spectroscopy and its many applications, including all branches of science in which precise structural determination is required, and in which the nature of interactions and reactions in solution is being studied. This book has established itself as a premier resource for both specialists and non-specialists, with this new release focusing on Recent Advances in Absolute Shielding Scales for NMR Spectroscopy, Applications of Hyperpolarus Long-Lived States in Drug Screening, and Characterization of Mixed Network Phosphate Classes by 1D and 2D NMR Techniques, amongst other topics. - Serves as the premier resource for learning the new techniques and applications of NMR spectroscopy - Provides a key reference for chemists and physicists using NMR spectroscopy to study the structure and dynamics of molecules - Covers all aspects of molecular science, including MRI (Magnetic Resonance Imaging)
Advances In Protein Molecular And Structural Biology Methods
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Author : Timir Tripathi
language : en
Publisher: Academic Press
Release Date : 2022-01-14
Advances In Protein Molecular And Structural Biology Methods written by Timir Tripathi and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-01-14 with Science categories.
Advances in Protein Molecular and Structural Biology Methods offers a complete overview of the latest tools and methods applicable to the study of proteins at the molecular and structural level. The book begins with sections exploring tools to optimize recombinant protein expression and biophysical techniques such as fluorescence spectroscopy, NMR, mass spectrometry, cryo-electron microscopy, and X-ray crystallography. It then moves towards computational approaches, considering structural bioinformatics, molecular dynamics simulations, and deep machine learning technologies. The book also covers methods applied to intrinsically disordered proteins (IDPs)followed by chapters on protein interaction networks, protein function, and protein design and engineering. It provides researchers with an extensive toolkit of methods and techniques to draw from when conducting their own experimental work, taking them from foundational concepts to practical application. - Presents a thorough overview of the latest and emerging methods and technologies for protein study - Explores biophysical techniques, including nuclear magnetic resonance, X-ray crystallography, and cryo-electron microscopy - Includes computational and machine learning methods - Features a section dedicated to tools and techniques specific to studying intrinsically disordered proteins
Holography Capturing Depth
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Author : Rob Botwright
language : en
Publisher: Rob Botwright
Release Date : 101-01-01
Holography Capturing Depth written by Rob Botwright and has been published by Rob Botwright this book supported file pdf, txt, epub, kindle and other format this book has been release on 101-01-01 with Technology & Engineering categories.
🌟 Dive into the captivating world of holography with our exclusive book bundle: "Holography: Capturing Depth - Optics, 3D Imaging, and Laser Technology"! 🚀 Unleash your curiosity and embark on an enlightening journey through four compelling volumes that explore the intricate intersections of optics, 3D imaging, and laser technology. 📚 📘 Book 1: "Introduction to Holography: A Beginner's Guide to Optics and Laser Technology" lays the groundwork for your exploration, offering a comprehensive overview of holography's basic principles and its foundation in optics and laser technology. 🌈 📗 In Book 2, "Mastering 3D Imaging: Techniques and Applications in Modern Holography," you'll delve deeper into advanced techniques and diverse applications of holographic imaging, unlocking the secrets behind immersive visual experiences. 🌌 📙 Prepare to be dazzled in Book 3, "Advanced Laser Systems: Exploring Cutting-Edge Technologies for Holographic Displays," where you'll discover the latest advancements driving innovation in holographic display technologies, paving the way for a future of boundless possibilities. 💡 📕 And finally, in Book 4, "Holography Beyond Limits: Expert Insights into Quantum Holographic Principles and Future Frontiers," you'll push the boundaries of holography into the realm of quantum mechanics and emerging technologies, unlocking new realms of understanding and potential. 🔮 🌟 Whether you're a novice seeking to understand the basics or a seasoned expert exploring the forefront of innovation, "Holography: Capturing Depth" is your ultimate guide to unlocking the mysteries of holography and beyond. 🌟 Don't miss out on this incredible opportunity to expand your knowledge and dive into the limitless possibilities of holographic technology! Grab your bundle now and embark on an unforgettable journey! 🚀🔬🌌
Chemistry Through Group Theory Applications
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Author : Deepak Yadav
language : en
Publisher: Educohack Press
Release Date : 2025-02-28
Chemistry Through Group Theory Applications written by Deepak Yadav and has been published by Educohack Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-02-28 with Science categories.
"Chemistry Through Group Theory Applications" is a comprehensive textbook that explores the application of Group Theory concepts in understanding molecular symmetries and structures. Essential for undergraduate chemistry students in the United States, this book provides a systematic framework for analyzing molecular systems, offering valuable insights into their properties and behaviors. Starting with foundational principles, it introduces essential definitions, properties, and theorems of Group Theory. The book then seamlessly applies these concepts to various aspects of chemistry, including molecular symmetry, chemical bonding, spectroscopy, and reaction mechanisms. With clear explanations, illustrative examples, and practical exercises, students will learn to interpret experimental data, predict molecular properties, and rationalize chemical phenomena. Designed for undergraduate students, "Chemistry Through Group Theory Applications" balances theoretical rigor with practical relevance. It equips students with the knowledge and skills to analyze and interpret molecular symmetries confidently, preparing them for success in their studies and future careers. Whether you're a chemistry major, a student interested in chemical research, or curious about the application of mathematics to chemistry, this book will be your indispensable guide to mastering Group Theory in chemistry.
Drug Design
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Author : Gerhard Klebe
language : en
Publisher: Springer Nature
Release Date : 2025-02-04
Drug Design written by Gerhard Klebe and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-02-04 with Medical categories.
This English-language textbook, based on the successful German edition 'Wirkstoffdesign', brings the subject of drug design back to the cutting edge of research. The reader learns about new methods in genetic engineering and the expanded range of structural biological methods. Especially in the last 10 years, many complex target structures such as G-protein coupled receptors or ion channels have been elucidated by using these methods. The reader learns how these long-sought complex structures with classical drugs look like and how the therapeutic effect is achieved. This textbook is aimed at students of pharmacy, chemistry and the life sciences, but also at career changers and medicinal chemists in research and development departments of the pharmaceutical industry. Conceptually, it is very different from classical textbooks on pharmaceutical chemistry. It focuses on the path to a new drug substance. The selection of case studies is based on didactic aspects and attempts to give a broad overview of methods and strategies without forgetting to look back at the beginnings of this field of work. Thus, the arc spans from the history of drug research, the mechanisms of action of drugs and the methods for lead structure search and optimisation to structure determination methods, modelling, molecular dynamics and QSAR methods to structure- and computer-aided design. This textbook also discusses new methods and concepts such as epigenetics, the PROTAC approach, CRISPR-Cas9 gene scissors, structural predictions from sequence, the use of artificial intelligence and new screening technologies from biophysics. It presents successes in disrupting or enhancing protein-protein interactions as a concept for drug therapy and discusses optimising drugs considering their thermodynamic as well as kinetic binding profiles . Videos via app: simply download the SN More Media app free of charge, scan a link with the play button and immediately play the video on your smartphone or tablet.