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Author : American Chemical Society. Meeting
Publisher :
ISBN 13 :
Total Pages : 300 pages
Book Rating : 4.:/5 (115 download)
Download or read book Modeling the Hydrogen Bond written by American Chemical Society. Meeting and published by . This book was released on 1994 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Modeling the Hydrogen Bond ... written by and published by . This book was released on 1993 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Barbara Kirchner
Publisher : Springer
ISBN 13 : 3319897942
Total Pages : 289 pages
Book Rating : 4.3/5 (198 download)
Download or read book Ionic Liquids II written by Barbara Kirchner and published by Springer. This book was released on 2018-09-03 with total page 289 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Topics in Current Chemistry Collections presents critical reviews from the journal Topics in Current Chemistry organized in topical volumes. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. The chapters “Ionic Liquid–Liquid Chromatography: A New General Purpose Separation Methodology”, “Proteins in Ionic Liquids: Current Status of Experiments and Simulations”, “Lewis Acidic Ionic Liquids” and "Quantum Chemical Modeling of Hydrogen Bonding in Ionic Liquids" are available open access under a Creative Commons Attribution 4.0 International License via link.springer.com.
Author : M.C. Bellissent-Funel
Publisher : Springer Science & Business Media
ISBN 13 : 9401583323
Total Pages : 564 pages
Book Rating : 4.4/5 (15 download)
Download or read book Hydrogen Bond Networks written by M.C. Bellissent-Funel and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: The almost universal presence of water in our everyday lives and the very `common' nature of its presence and properties possibly deflects attention from the fact that it has a number of very unusual characteristics which, furthermore, are found to be extremely sensitive to physical parameters, chemical environment and other influences. Hydrogen-bonding effects, too, are not restricted to water, so it is necessary to investigate other systems as well, in order to understand the characteristics in a wider context. Hydrogen Bond Networks reflects the diversity and relevance of water in subjects ranging from the fundamentals of condensed matter physics, through aspects of chemical reactivity to structure and function in biological systems.
Author : Thorsten Schnabel
Publisher : Logos Verlag Berlin GmbH
ISBN 13 : 3832519459
Total Pages : 174 pages
Book Rating : 4.8/5 (325 download)
Download or read book Molecular Modeling and Simulation of Hydrogen Bonding Pure Fluids and Mixtures written by Thorsten Schnabel and published by Logos Verlag Berlin GmbH. This book was released on 2008 with total page 174 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Takashi Kumagai
Publisher : Springer Science & Business Media
ISBN 13 : 443154156X
Total Pages : 139 pages
Book Rating : 4.4/5 (315 download)
Download or read book Visualization of Hydrogen-Bond Dynamics written by Takashi Kumagai and published by Springer Science & Business Media. This book was released on 2012-09-02 with total page 139 pages. Available in PDF, EPUB and Kindle. Book excerpt: The hydrogen bond represents an important interaction between molecules, and the dynamics of hydrogen bonds in water create an ever-present question associated with the process of chemical and biological reactions. In spite of numerous studies, the process remains poorly understood at the microscopic level because hydrogen-bond dynamics, such as bond rearrangements and hydrogen/proton transfer reactions, are extremely difficult to probe. Those studies have been carried out by means of spectroscopic methods where the signal stems from the ensemble of a system and the hydrogen-bond dynamics were inferred indirectly. This book addresses the direct imaging of hydrogen-bond dynamics within water-based model systems assembled on a metal surface, using a scanning tunneling microscope (STM). The dynamics of individual hydrogen bonds in water clusters, hydroxyl clusters, and water-hydroxyl complexes are investigated in conjunction with density functional theory. In these model systems, quantum dynamics of hydrogen bonds, such as tunneling and zero-point nuclear motion, are observed in real space. Most notably, hydrogen atom relay reactions, which are frequently invoked across many fields of chemistry, are visualized and controlled by STM. This work presents a means of studying hydrogen-bond dynamics at the single-molecule level, providing an important contribution to wide fields beyond surface chemistry.
Author : Dušan Hadži
Publisher : John Wiley & Sons
ISBN 13 :
Total Pages : 344 pages
Book Rating : 4.F/5 ( download)
Download or read book Theoretical Treatments of Hydrogen Bonding written by Dušan Hadži and published by John Wiley & Sons. This book was released on 1997-12-29 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Revati Kumar
Publisher :
ISBN 13 :
Total Pages : 124 pages
Book Rating : 4.:/5 (89 download)
Download or read book Understanding and Modelling Hydrogen Bonding in Liquid Water written by Revati Kumar and published by . This book was released on 2007 with total page 124 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Gastone Gilli
Publisher : Oxford University Press
ISBN 13 : 0199558965
Total Pages : 337 pages
Book Rating : 4.1/5 (995 download)
Download or read book The Nature of the Hydrogen Bond written by Gastone Gilli and published by Oxford University Press. This book was released on 2009-06-25 with total page 337 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Kelly Lynne Theel
Publisher :
ISBN 13 : 9781303507458
Total Pages : 133 pages
Book Rating : 4.5/5 (74 download)
Download or read book Modeling Low-barrier Hydrogen Bonds and Solution Effects written by Kelly Lynne Theel and published by . This book was released on 2013 with total page 133 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the first project, we modeled low barrier hydrogen bond systems, which have a unique energy profile. Classification of a hydrogen bond as a low barrier hydrogen bond requires assignment of the experimental vibrational spectrum, as well as prediction of the zero point energy. We modeled these systems using a 2D potential energy surface that explored the symmetric and asymmetric stretch of the proton transit. The resulting predicted spectra and zero point energies helped classify three molecules as hydrogen bonds or low barrier hydrogen bonds.
Author : Ron Milo
Publisher : Garland Science
ISBN 13 : 1317230698
Total Pages : 400 pages
Book Rating : 4.3/5 (172 download)
Download or read book Cell Biology by the Numbers written by Ron Milo and published by Garland Science. This book was released on 2015-12-07 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: A Top 25 CHOICE 2016 Title, and recipient of the CHOICE Outstanding Academic Title (OAT) Award. How much energy is released in ATP hydrolysis? How many mRNAs are in a cell? How genetically similar are two random people? What is faster, transcription or translation?Cell Biology by the Numbers explores these questions and dozens of others provid
Author : Gastone Gilli
Publisher : OUP Oxford
ISBN 13 : 0191580279
Total Pages : 330 pages
Book Rating : 4.1/5 (915 download)
Download or read book The Nature of the Hydrogen Bond written by Gastone Gilli and published by OUP Oxford. This book was released on 2009-06-25 with total page 330 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Stefan Huber
Publisher : John Wiley & Sons
ISBN 13 : 3527347313
Total Pages : 418 pages
Book Rating : 4.5/5 (273 download)
Download or read book Halogen Bonding in Solution written by Stefan Huber and published by John Wiley & Sons. This book was released on 2021-04-19 with total page 418 pages. Available in PDF, EPUB and Kindle. Book excerpt: Long-awaited on the importance of halogen bonding in solution, demonstrating the specific advantages in various fields - from synthesis and catalysis to biochemistry and electrochemistry! Halogen bonding (XB) describes the interaction between an electron donor and the electrophilic region of a halogen atom. Its applicability for molecular recognition processes long remained unappreciated and has mostly been studied in solid state until recently. As most physiological processes and chemical reactions take place in solution, investigations in solutions are of highest relevance for its use in organic synthesis and catalysis, pharmaceutical chemistry and drug design, electrochemistry, as well as material synthesis. Halogen Bonding in Solution gives a concise overview of halogen bond interactions in solution. It discusses the history and electronic origin of halogen bonding and summarizes all relevant examples of its application in organocatalysis. It describes the use of molecular iodine in catalysis and industrial applications, as well as recent developments in anion transport and binding. Hot topic: Halogen bonding is an important interaction between molecules or within a molecule. The field has developed considerably in recent years, with numerous different approaches and applications having been published. Unique: There are several books on halogen bonding in solid state available, but this will be the first one focused on halogen bonding in solution. Multi-disciplinary: Summarizes the history and nature of halogen bonding in solution as well as applications in catalysis, anion recognition, biochemistry, and electrochemistry. Aimed at facilitating exciting future developments in the field, Halogen Bonding in Solution is a valuable source of information for researchers and professionals working in the field of supramolecular chemistry, catalysis, biochemistry, drug design, and electrochemistry.
Author : Valerio Magnasco
Publisher : John Wiley & Sons
ISBN 13 : 1119957346
Total Pages : 232 pages
Book Rating : 4.1/5 (199 download)
Download or read book Models for Bonding in Chemistry written by Valerio Magnasco and published by John Wiley & Sons. This book was released on 2011-07-22 with total page 232 pages. Available in PDF, EPUB and Kindle. Book excerpt: A readable little book assisting the student in understanding, in a nonmathematical way, the essentials of the different bonds occurring in chemistry. Starting with a short, self-contained,introduction, Chapter 1 presents the essential elements of the variation approach to either total or second-order molecular energies, the system of atomic units (au) necessary to simplify all mathematical expressions, and an introductory description of the electron distribution in molecules. Using mostly 2x2 Hückel secular equations, Chapter 2, by far the largest part of the book because of the many implications of the chemical bond, introduces a model of bonding in homonuclear and heteronuclear diatomics, multiple and delocalized bonds in hydrocarbons, and the stereochemistry of chemical bonds in polyatomic molecules, in a word, a model of the strong first-order interactions originating the chemical bond. In Chapter 3 the Hückel model of the linear polyene chain is used to explain the origin of band structure in the 1-dimensional crystal. Chapter 4 deals with a simple two-state model of weak interactions, introducing the reader to understand second-order electric properties of molecules and VdW bonding between closed shells. Lastly, Chapter 5 studies the structure of H-bonded dimers and the nature of the hydrogen bond, which has a strength intermediate between a VdW bond and a weak chemical bond. Besides a qualitative MO approach based on HOMO-LUMO charge transfer from an electron donor to an electron acceptor molecule, a quantitative electrostatic approach is presented yielding an electrostatic model working even at its simplest pictorial level. A list of alphabetically ordered references, author and subject indices complete the book.
Author : Aseel Mohamed Ahmed Bala Ahmed
Publisher :
ISBN 13 : 9780438258990
Total Pages : 234 pages
Book Rating : 4.2/5 (589 download)
Download or read book Fundamental Studies and Engineering Modeling of Hydrogen Bonding written by Aseel Mohamed Ahmed Bala Ahmed and published by . This book was released on 2018 with total page 234 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Marek J. Wójcik
Publisher : John Wiley & Sons
ISBN 13 : 3527349723
Total Pages : 548 pages
Book Rating : 4.5/5 (273 download)
Download or read book Spectroscopy and Computation of Hydrogen-BondedSystems written by Marek J. Wójcik and published by John Wiley & Sons. This book was released on 2023-03-27 with total page 548 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprehensive spectroscopic view of the state-of the-art in theoretical and experimental hydrogen bonding research Spectroscopy and Computation of Hydrogen-Bonded Systems includes diverse research efforts spanning the frontiers of hydrogen bonding as revealed through state-of-the-art spectroscopic and computational methods, covering a broad range of experimental and theoretical methodologies used to investigate and understand hydrogen bonding. The work explores the key quantitative relationships between fundamental vibrational frequencies and hydrogen-bond length/strength and provides an extensive reference for the advancement of scientific knowledge on hydrogen-bonded systems. Theoretical models of vibrational landscapes in hydrogen-bonded systems, as well as kindred studies designed to interpret intricate spectral features in gaseous complexes, liquids, crystals, ices, polymers, and nanocomposites, serve to elucidate the provenance of spectroscopic findings. Results of experimental and theoretical studies on multidimensional proton transfer are also presented. Edited by two highly qualified researchers in the field, sample topics covered in Spectroscopy and Computation of Hydrogen-Bonded Systems include: Quantum-mechanical treatments of tunneling-mediated pathways in enzyme catalysis and molecular-dynamics simulations of structure and dynamics in hydrogen-bonded systems Mechanisms of multiple proton-transfer pathways in hydrogen-bonded clusters and modern spectroscopic tools with synergistic quantum-chemical analyses Mechanistic investigations of deuterium kinetic isotope effects, ab initio path integral methods, and molecular-dynamics simulations Key relationships that exist between fundamental vibrational frequencies and hydrogen-bond length/strength Analogous spectroscopic and semi-empirical computational techniques examining larger hydrogen-bonded systems Reflecting the polymorphic nature of hydrogen bonding and bringing together the latest experimental and computational work in the field, Spectroscopy and Computation of Hydrogen-Bonded Systems is an essential resource for chemists and other scientists involved in projects or research that intersects with the topics covered within.
Author : Paul Caylor McKinney
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (562 download)
Download or read book A one-dimensional square well model for the hydrogen bond written by Paul Caylor McKinney and published by . This book was released on 1958 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
