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Visualization Of Hydrogen Bond Dynamics
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Book Synopsis Visualization of Hydrogen-Bond Dynamics by : Takashi Kumagai
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.
Book Synopsis Spectroscopy and Computation of Hydrogen-Bonded Systems by : Marek J. Wójcik
Download or read book Spectroscopy and Computation of Hydrogen-Bonded Systems written by Marek J. Wójcik and published by John Wiley & Sons. This book was released on 2022-12-13 with total page 548 pages. Available in PDF, EPUB and Kindle. Book excerpt: Spectroscopy and Computation of Hydrogen-Bonded Systems 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 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.
Book Synopsis Ultrafast Hydrogen Bonding Dynamics and Proton Transfer Processes in the Condensed Phase by : Thomas Elsaesser
Download or read book Ultrafast Hydrogen Bonding Dynamics and Proton Transfer Processes in the Condensed Phase written by Thomas Elsaesser and published by Springer Science & Business Media. This book was released on 2013-03-14 with total page 193 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hydrogen bonds represent type of molecular interaction that determines the structure and function of a large variety of molecular systems. The elementary dynamics of hydrogen bonds and related proton transfer reactions, both occurring in the ultra fast time domain between 10-14 and 10-11s, form a research topic of high current interest. In this book addressing scientists and graduate students in physics, chemistry and biology, the ultra fast dynamics of hydrogen bonds and proton transfer in the condensed phase are reviewed by leading scientists, documenting the state of the art in this exciting field from the viewpoint of theory and experiment. The nonequilibrium behavior of hydrogen-bonded liquids and intramolecular hydrogen bonds as well as photo induced hydrogen and proton transfer are covered in 7 chapters, making reference to the most recent literature.
Book Synopsis Hydrogen-bonding Research In Photochemistry, Photobiology, And Optoelectronic Materials by : Han Keli
Download or read book Hydrogen-bonding Research In Photochemistry, Photobiology, And Optoelectronic Materials written by Han Keli and published by World Scientific. This book was released on 2019-03-13 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: As one of the typical intermolecular interactions, hydrogen-bonding plays a significant role in molecular structure and function. When the hydrogen bond research system is connected with the photon, the hydrogen-bonding effect turns to an excited-state one influencing photochemistry, photobiology, and photophysics. Thus, the hydrogen bond in an excited state is a key topic for understanding the excited-state properties, especially for optoelectronic or luminescent materials.The approaches presented in this book include quantum chemical calculation, molecular dynamics simulation and ultrafast spectroscopy, which are strong tools to investigate the hydrogen bond. Unlike other existing titles, this book combines theoretical calculations and experiments to explore the nature of excited-state hydrogen bonds. By using these methods, more details and faster processes involved in excited-state dynamics of hydrogen bond are explored.This highly interdisciplinary book provides an overview of leading hydrogen bond research. It is essential reading for faculties and students in researching photochemistry, photobiology and photophysics, as well as novel optoelectronic materials, fluorescence probes and photocatalysts. It will also guide research beginners to getting a quick start within this field.
Download or read book The Hydrogen Bond written by P. Schuster and published by . This book was released on 1976 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Theoretical Treatments of Hydrogen Bonding by : Dušan Hadži
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.
Book Synopsis Hydrogen Bond Networks by : Marie-Claire Bellisent-Funel
Download or read book Hydrogen Bond Networks written by Marie-Claire Bellisent-Funel and published by Springer. This book was released on 2014-03-14 with total page 558 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.
Book Synopsis Hydrogen Bonding in Biological Structures by : George A. Jeffrey
Download or read book Hydrogen Bonding in Biological Structures written by George A. Jeffrey and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 575 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hydrogen bonds are weak attractions, with a binding strength less than one-tenth that of a normal covalent bond. However, hydrogen bonds are of extraordinary importance; without them all wooden structures would collapse, cement would crumble, oceans would vaporize, and all living things would disintegrate into random dispersions of inert matter. Hydrogen Bonding in Biological Structures is informative and eminently usable. It is, in a sense, a Rosetta stone that unlocks a wealth of information from the language of crystallography and makes it accessible to all scientists. (From a book review of Kenneth M. Harmon, Science 1992)
Book Synopsis Hydrogen Bonding and Transfer in the Excited State by : Ke-Li Han
Download or read book Hydrogen Bonding and Transfer in the Excited State written by Ke-Li Han and published by John Wiley & Sons. This book was released on 2011-03-16 with total page 1229 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Hydrogen-Bonded Liquids by : J.C. Dore
Download or read book Hydrogen-Bonded Liquids written by J.C. Dore and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 439 pages. Available in PDF, EPUB and Kindle. Book excerpt: The study of liquids covers a wide range of scientific disciplines, primarily in physics and chemistry. As a result of this disparate activity the links between new developments in remote fields are seldom co-ordinated into a single conference. The objective of the present meeting was to gather together people with different forms of expertise. Previous ASI meetings on the liquid state have been held over an extended period and have occurred on a three-yearly basis. The first meeting in this series was on 'Structure and Dynamics of Liquids' in 1980 and was held on the island of Corsica. The next meeting on 'Molecular liquids: Dynamics and Interactions' was held in Florence in 1983 and was followed by 'Aqueous Solutions' at the Institut d'Etudes Scientifiques de Cargese in 1986. It therefore seemed a natural choice to select Cargese for the next meeting in 1989 and to choose a topic which emphasised a particular area of liquid state studies. Due to our own involvement in collaborative research we considered that 'Hydrogen-bonded liquids' would be an appropriate topic. One of its attractions, was that there was much new material coming from widely disparate investigations and it would be a convenient time to draw together the different strands. The particular interest in water was clearly central to this topic but it was thought desirable to set this development in the wider context of other systems in which hydrogen-bonding plays a significant role.
Book Synopsis The Hydrogen Bond and the Water Molecule by : Yves Marechal
Download or read book The Hydrogen Bond and the Water Molecule written by Yves Marechal and published by Elsevier. This book was released on 2006-12-11 with total page 333 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Hydrogen Bond and the Water Molecule offers a synthesis of what is known and currently being researched on the topic of hydrogen bonds and water molecules. The most simple water molecular, H2O, is a fascinating but poorly understood molecule. Its unique ability to attract an exceptionally large number of hydrogen bonds induces the formation of a dense "hydrogen bond network" that has the potential to modify the properties of the surrounding molecules and their reactivities. The crucial role that water molecules play is described in this book. The author begins by providing an overview of the thermodynamical and structural properties of H-bonds before examining their much less known dynamical properties, which makes them appear as centres of reactivity. Methods used to observe these components are also reviewed. In the second part of the book the role played by the dense H-bond network developed by H2O molecules is examined. First in ice, where it has important atmospheric consequences, then in liquid water, and finally in macromolecules where it sheds some original light on the fundamental question "How is it that without water and hydrogen bonds life would not exist?". This book will be of interest to researchers in the fields of physics, chemistry, biochemistry and molecular biology. It can also serve as a teaching aid for students attending course in chemical physics, chemistry or molecular biology. Engineers involved the water industry would benefit from reading this book, as would scientists working in pharmaceutics, cosmetics and materials. * overview of what is known and being researched on the topic of hydrogen bonds and water molecules * reviews methods used to observe interactions between water molecules and hydrogen bonds * examines role of H-bond network developed by H2O molecules
Book Synopsis Hydrogen Bond Dynamics of Water Below Freezing Point by : Foivos Perakis
Download or read book Hydrogen Bond Dynamics of Water Below Freezing Point written by Foivos Perakis and published by . This book was released on 2013 with total page 111 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis The Hydrogen Bond: Dynamics, thermodynamics and special systems by : Peter Schuster
Download or read book The Hydrogen Bond: Dynamics, thermodynamics and special systems written by Peter Schuster and published by . This book was released on 1976 with total page 714 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Structure and Dynamics of Hydrogen Bonding in the Liquid State of Small Molecules by : Mark Alan Wendt
Download or read book Structure and Dynamics of Hydrogen Bonding in the Liquid State of Small Molecules written by Mark Alan Wendt and published by . This book was released on 1999 with total page 268 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Hydrogen Bonding by : Steve Scheiner
Download or read book Hydrogen Bonding written by Steve Scheiner and published by Oxford University Press, USA. This book was released on 1997 with total page 396 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Understanding Hydrogen Bonds by : Sławomir J Grabowski
Download or read book Understanding Hydrogen Bonds written by Sławomir J Grabowski and published by Royal Society of Chemistry. This book was released on 2020-11-13 with total page 487 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Unravelling the Ultrafast Dynamics of Aqueous Hydrogen Bond Networks with 2D IR Vibrational Echo Spectroscopy by : Rongfeng Yuan
Download or read book Unravelling the Ultrafast Dynamics of Aqueous Hydrogen Bond Networks with 2D IR Vibrational Echo Spectroscopy written by Rongfeng Yuan and published by . This book was released on 2019 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Water is one of the most important substances in the world. It is used in a wide range of technologies and is an essential ingredient in all living cells we know today. The structure of water molecule is simple, yet it can form extended and versatile hydrogen bond (HB) network. This ability gives water extraordinary properties, such as high boiling and melting point. At the same time, the hydrogen bond network is not static. The constant breaking and re-forming of hydrogen bond occurs on the picosecond timescale. This dynamic network facilitates many functions of water, including ions solvation, protein folding and electricity conduction. Understanding the structure and dynamics of these processes is therefore of great importance. Ultrafast infrared (IR) spectroscopies offer a great method for accessing the sub-picosecond to picoseconds dynamics while a system in an electronic ground state. During the past two decades, hydrogen bond dynamics has been investigated extensively using ultrafast IR spectroscopies. But many questions still exist such as the effect of ions and confinement on the hydrogen bonding dynamics and the relation between the anomalous proton diffusion in dilute solution and hydrogen bonding. In Chapter 3, we examined the nature of molecular anion hydrogen bonding. The CN stretch of selenocyanate anions (SeCN-) was used as the vibrational probe in heavy water D2O. We observed the non-Condon effect on the CN stretch whose transition dipole changes with the strength of hydrogen bonding with water. In addition, HB rearrangement dynamics reported by SeCN- is almost the same as was that of the OH stretch of HOD molecules. This result shows that this anion does not perturb the surrounding HB network significantly in the low salt concentration solution. This ionic perspective is important and complements the results using OD or OH stretch of HOD molecules, which can only probe the effect of ions in a high salt concentration condition. In Chapter 4, we used SeCN- as the probe to examine water dynamics in confinement, and I focused on the nano waterpool formed in reverse micelles. The water pool is surrounded by surfactants which are further solvated by organic hydrophobic solvents. For large reverse micelle whose diameter is larger than 4 nm, the water pool is usually divided into two regions: the core region where water dynamics is like that in pure water and the interface region where water dynamics is slowed significant due to the confinement. Here we used ultrafast IR spectroscopies to measure the orientational relaxation of SeCN-, which reflects its interaction with water molecules and how "rigid" the HB network is. Based on the comparison between linear IR decomposition and ultrafast anisotropy dynamics, we proposed a three-component model of water in large reverse micelles. The interface component should be further separated into two layers. One layer corresponds to water in contact with the surfactant head group and has very slow reorientation. The other layer corresponds to water molecules whose coordinating structure still resembles that of bulk but the dynamics is slowed down due to the perturbation from confinement. In Chapter 5 and 6, hydrogen bonding dynamics in concentrated salt and acid solutions were investigated. Through electrochemical method, it was found decades ago that proton has extraordinary ion mobility, about 6 times larger than that of cations of similar sizse, such as sodium, ammonium or lithium. The great difference between them results from the cation transport mechanism. In dilute solution, the main transport mechanism of proton is through relay mechanism where the identity of proton transfers from one water molecule to another. This minimizes the physical diffusion of the atoms and greatly increases the proton mobility. The mechanism is generally called Grotthuss mechanism, which was came up with by Grotthuss in 1806 though not on the molecular level. However, the step time of a single proton transfer event between two water molecules is difficult to observe experimentally. Here we used the CN stretch of methyl thiocyanate (MeSCN) as the vibrational probe. In concentrated hydrochloric solutions, it has two frequency resolved states. One state refers to water hydrogen bonded to the nitrogen lone pair while the other state corresponds to hydronium ion hydrogen bonded to the CN. Chemical exchange phenomenon was observed between these two states. Ab initio simulation done by our collaborator shows that the proton hopping is the dominate mechanism for chemical exchange. The comparison experiment done in lithium chloride solution provides further contrast between hydronium and other metal ions. Therefore, we were able to track proton hopping in a time-resolved manner for the first time. Extrapolation to the dilute limit demonstrates that the HB rearrangement in pure water is the driving force of proton hopping in dilute solution.
