The Hydrogen Bond Theory PDF Download
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| Author | : Gastone Gilli |
| Publisher | : OUP Oxford |
| Total Pages | : 330 |
| Release | : 2009-06-25 |
| Genre | : Science |
| ISBN | : 0191580279 |
Download The Nature of the Hydrogen Bond Book in PDF, ePub and Kindle
Hydrogen bond (H-bond) effects are known: it makes sea water liquid, joins cellulose microfibrils in trees, shapes DNA into genes and polypeptide chains into wool, hair, muscles or enzymes. Its true nature is less known and we may still wonder why O-H...O bond energies range from less than 1 to more than 30 kcal/mol without apparent reason. This H-bond puzzle is re-examined here from its very beginning and presented as an inclusive compilation of experimental H-bond energies and geometries. New concepts emerge from this analysis: new classes of systematically strong H-bonds (CAHBs and RAHBs: charge- and resonance-assisted H-bonds); full H-bond classification in six classes (the six chemical leitmotifs); and assessment of the covalent nature of strong H-bonds. This leads to three distinct but inter-consistent models able to rationalize the H-bond and predict its strength, based on classical VB theory, matching of donor-acceptor acid-base parameters (PA or pKa), or shape of the H-bond proton-transfer pathway. Applications survey a number of systems where strong H-bonds play an important functional role, namely drug-receptor binding, enzymatic catalysis, ion-transport through cell membranes, crystal design and molecular mechanisms of functional materials.
| Author | : Dušan Hadži |
| Publisher | : John Wiley & Sons |
| Total Pages | : 344 |
| Release | : 1997-12-29 |
| Genre | : Science |
| ISBN | : |
Download Theoretical Treatments of Hydrogen Bonding Book in PDF, ePub and Kindle
Hydrogen bonding is crucial in many chemical and biochemical reactions, as well as in determining material properties. A good insight into the theoretical methods of treating hydrogen bonding is essential for those wishing to model its effects computationally in a wide range of fields involving hydrogen bonding, as well as those wishing to extract the maximal amount of information from experimental data. Theoretical Treatments of Hydrogen Bonding presents the reader with the state of the art of the key theoretical approaches to hydrogen bonding and considers the hydrogen bond from the various aspects. The first five chapters are devoted to the methods used for treating the electronic basis of hydrogen bonding, including a consideration of the electrostatic model, density functional theory and molecular orbital methods. Later chapters consider the dynamics of hydrogen bonds with particular attention to the treatment of proton transfer; manifestations of dynamics as reflected in infrared spectra and nuclear magnetic relaxation are also considered. Hydrogen bonding in liquids and solids such as ferroelectrics are included. The book concludes with an epilogue which discusses the likely development of hydrogen bond computations in very large chemical systems. Theoretical Treatments of Hydrogen Bonding offers the reader a comprehensive view of the current theoretical approaches to hydrogen bonding. It is a valuable presentation of theoretical tools useful to those looking for the most appropriate approach for treating a particular problem involving hydrogen bonding.
| Author | : Slawomir Grabowski |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 536 |
| Release | : 2006-10-07 |
| Genre | : Science |
| ISBN | : 140204853X |
Download Hydrogen Bonding - New Insights Book in PDF, ePub and Kindle
This book uses examples from experimental studies to illustrate theoretical investigations, allowing greater understanding of hydrogen bonding phenomena. The most important topics in recent studies are covered. This volume is an invaluable resource that will be of particular interest to physical and theoretical chemists, spectroscopists, crystallographers and those involved with chemical physics.
| Author | : Gastone Gilli |
| Publisher | : Oxford University Press |
| Total Pages | : 337 |
| Release | : 2009-06-25 |
| Genre | : Medical |
| ISBN | : 0199558965 |
Download The Nature of the Hydrogen Bond Book in PDF, ePub and Kindle
This book defines, for the first time, the rules for predicting H-bond energies and geometries from the properties of the interacting molecules. This new knowledge is used to investigate the molecular mechanisms in systems relevant to chemistry, biochemistry, pharmacology, crystallography, and material sciences.
| Author | : Steve Scheiner |
| Publisher | : Oxford University Press, USA |
| Total Pages | : 396 |
| Release | : 1997 |
| Genre | : Science |
| ISBN | : 019509011X |
Download Hydrogen Bonding Book in PDF, ePub and Kindle
Because of the importance of the hydrogen bond, there have been scores of insights gained about its fundamental nature by quantum chemical computations over the years. Such methods can probe subtle characteristics of the electronic structure and examine regions of the potential energy surface that are simply not accessible by experimental means. The maturation of the techniques, codes, and computer hardware have permitted calculations of unprecedented reliability and rivaling the accuracy of experimental data. This book strives first toward an appreciation of the power of quantum chemistry to analyze the deepest roots of the hydrogen bond phenomenon. It offers a systematic and understandable account of decades of such calculations, focusing on the most important findings. This book provides readers with the tools to understand the original literature, and to perhaps carry out some calculations of their very own on systems of interest.
| Author | : Ke-Li Han |
| Publisher | : John Wiley & Sons |
| Total Pages | : 1229 |
| Release | : 2011-03-16 |
| Genre | : Science |
| ISBN | : 1119972922 |
Download Hydrogen Bonding and Transfer in the Excited State Book in PDF, ePub and Kindle
This book gives an extensive description of the state-of-the-art in research on excited-state hydrogen bonding and hydrogen transfer in recent years. Initial chapters present both the experimental and theoretical investigations on the excited-state hydrogen bonding structures and dynamics of many organic and biological chromophores. Following this, several chapters describe the influences of the excited-state hydrogen bonding on various photophysical processes and photochemical reactions, for example: hydrogen bonding effects on fluorescence emission behaviors and photoisomerization; the role of hydrogen bonding in photosynthetic water splitting; photoinduced electron transfer and solvation dynamics in room temperature ionic liquids; and hydrogen bonding barrier crossing dynamics at bio-mimicking surfaces. Finally, the book examines experimental and theoretical studies on the nature and control of excited-state hydrogen transfer in various systems. Hydrogen Bonding and Transfer in the Excited State is an essential overview of this increasingly important field of study, surveying the entire field over 2 volumes, 40 chapters and 1200 pages. It will find a place on the bookshelves of researchers in photochemistry, photobiology, photophysics, physical chemistry and chemical physics.
| Author | : Sławomir J Grabowski |
| Publisher | : Royal Society of Chemistry |
| Total Pages | : 487 |
| Release | : 2020-11-13 |
| Genre | : Science |
| ISBN | : 183916042X |
Download Understanding Hydrogen Bonds Book in PDF, ePub and Kindle
Hydrogen bonded systems play an important role in all aspects of science but particularly chemistry and biology. Notably, the helical structure of DNA is heavily reliant on the hydrogens bonds between the DNA base pairs. Although the area of hydrogen bonding is one that is well established, our understanding has continued to develop as the power of both computational and experimental techniques has improved. Understanding Hydrogen Bonds presents an up-to-date overview of our theoretical and experimental understanding of the hydrogen bond. Well-established and novel approaches are discussed, including quantum theory of ‘atoms in molecules’ (QTAIM); the electron localization function (ELF) method and Car–Parinnello molecular dynamics; the natural bond orbital (NBO) approach; and X-ray and neutron diffraction and spectroscopy. The mechanism of hydrogen bond formation is described and comparisons are made between hydrogen bonds and other types of interaction. The author also takes a look at new types of interaction that may be classified as hydrogen bonds with a focus on those with multicentre proton acceptors or with multicentre proton donors. Understanding Hydrogen Bonds is a valuable reference for experimentalists and theoreticians interested in updating their understanding of the types of hydrogen bonds, their role in chemistry and biology, and how they can be studied.
| Author | : Peter Schuster |
| Publisher | : North-Holland |
| Total Pages | : 434 |
| Release | : 1976 |
| Genre | : Science |
| ISBN | : |
Download The Hydrogen Bond Book in PDF, ePub and Kindle
| Author | : A. S. Marfunin |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 570 |
| Release | : 2012-12-06 |
| Genre | : Science |
| ISBN | : 3642785239 |
Download Advanced Mineralogy Book in PDF, ePub and Kindle
All existing introductory reviews of mineralogy are written accord ing to the same algorithm, sometimes called the "Dana System of Mineralogy". Even modern advanced handbooks, which are cer tainly necessary, include basic data on minerals and are essentially descriptive. When basic information on the chemistry, structure, optical and physical properties, distinguished features and para genesis of 200-400 minerals is presented, then there is practically no further space available to include new ideas and concepts based on recent mineral studies. A possible solution to this dilemma would be to present a book beginning where introductory textbooks end for those already famil iar with the elementary concepts. Such a volume would be tailored to specialists in all fields of science and industry, interested in the most recent results in mineralogy. This approach may be called Advanced Mineralogy. Here, an attempt has been made to survey the current possibilities and aims in mineral matter investigations, including the main characteristics of all the methods, the most important problems and topics of mineral ogy, and related studies. The individual volumes are composed of short, condensed chap ters. Each chapter presents in a complete, albeit condensed, form specific problems, methods, theories, and directions of investigations, and estimates their importance and strategic position in science and industry.
| Author | : Gautam R. Desiraju |
| Publisher | : International Union of Crystal |
| Total Pages | : 530 |
| Release | : 2001 |
| Genre | : Hydrogen bonding |
| ISBN | : 9780198509707 |
Download The Weak Hydrogen Bond Book in PDF, ePub and Kindle
The weak or non-conventional hydrogen bond has been subject of intense scrutiny over recent years in several fields, in particular in structural chemistry, structural biology, and also in the pharmaceutical sciences. There is today a large body of experimental and theoretical evidenceconfirming that hydrogen bonds like C-H...O, N-H...pi, C-H...pi and even bonds like O-H...metal play distinctive roles in molecular recognition, guiding molecular association, and in determining molecular and supramolecular architectures. The relevant compound classes include organometalliccomplexes, organic and bio-organic systems, and also DNA and proteins. The book provides a comprehensive assessment of this interaction type, and is of interest to all those interested in structural and supramolecular science, including fields as crystal engineering and drug design.
