Spectroscopy And Computation Of Hydrogen Bondedsystems

Author : Marek J. Wójcik,Yukihiro Ozaki
Publisher : John Wiley & Sons
Page : 548 pages
File Size : 53,9 Mb
Release : 2023-03-27
Category : Science
ISBN : 9783527349722

Get Book

Spectroscopy and Computation of Hydrogen-BondedSystems by Marek J. Wójcik,Yukihiro Ozaki Pdf

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 : Peter Schuster,Georg Zundel,Camille Sandorfy
Publisher : Unknown
Page : 536 pages
File Size : 46,5 Mb
Release : 1976
Category : Hydrogen bonding
ISBN : UOM:39015016085170

Get Book

The Hydrogen Bond: Structure and spectroscopy by Peter Schuster,Georg Zundel,Camille Sandorfy Pdf

Author : Dušan Hadži
Publisher : John Wiley & Sons
Page : 344 pages
File Size : 55,6 Mb
Release : 1997-12-29
Category : Science
ISBN : STANFORD:36105022786268

Get Book

Theoretical Treatments of Hydrogen Bonding by Dušan Hadži Pdf

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 : Thomas Elsaesser,H.J. Becker
Publisher : Springer Science & Business Media
Page : 193 pages
File Size : 52,7 Mb
Release : 2013-03-14
Category : Science
ISBN : 9789401700597

Get Book

Ultrafast Hydrogen Bonding Dynamics and Proton Transfer Processes in the Condensed Phase by Thomas Elsaesser,H.J. Becker Pdf

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.

Author : Ivan Ratko Piletic
Publisher : Unknown
Page : 226 pages
File Size : 43,6 Mb
Release : 2006
Category : Electronic
ISBN : STANFORD:36105127120835

Get Book

Dynamics of Nanoscopic Hydrogen Bonding Systems Probed Using Ultrafast Nonlinear Infrared Spectroscopy by Ivan Ratko Piletic Pdf

Author : Steve Scheiner
Publisher : Oxford University Press
Page : 396 pages
File Size : 44,5 Mb
Release : 1997-09-04
Category : Science
ISBN : 9780198025092

Get Book

Hydrogen Bonding by Steve Scheiner Pdf

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 : T. Bountis
Publisher : Springer Science & Business Media
Page : 360 pages
File Size : 55,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781461534440

Get Book

Proton Transfer in Hydrogen-Bonded Systems by T. Bountis Pdf

Charge transport through the transfer of protons between molecules has long been recognized as a fundamental process, which plays an important role in many chemical reactions. In particular, proton transfer through Hydrogen (H-) bonds has been identified as the main mechanism, via which many bio logical functions are performed and many properties of such basic substances as proteins and ice can be understood. In this volume, several of these important aspects of the H-bond are rep resented. As the division in different sections already indicates, present day research in proton teansfer in biochemistry, biology, and the physics of water and ice remains highly active and very exciting. Nearly a decade ago, a novel approach to the study of collective proton motion in H-bonded systems was proposed, in which this phenomenon was explained by the propagation of certain coherent structures called solitons. In the years that followed, the approach ofsoliton dynamics was further extended and developed by many researchers around the world, into a legitimate and useful method for the analysis of proton transfer in H-bonded systems. Dr. Stephanos Pnevmatikos, the original Director of this ARW, was one of the pioneers in the application ofsoliton ideas to the study ofcharge transport through H-bonds. Having used similar concepts himself in his research on 2D lattices) he was convinced energy transfer through molecular chains (and that solitons can play an important role in enhancing our understanding of protonic conductivity.

Author : George C. Pimentel,Aubrey Lester McClellan
Publisher : Unknown
Page : 504 pages
File Size : 45,5 Mb
Release : 1960
Category : Chemistry, Physical and theoretical
ISBN : STANFORD:36105004112731

Get Book

The Hydrogen Bond by George C. Pimentel,Aubrey Lester McClellan Pdf

Author : Sławomir J Grabowski
Publisher : Royal Society of Chemistry
Page : 483 pages
File Size : 48,9 Mb
Release : 2020-11-13
Category : Science
ISBN : 9781839160424

Get Book

Understanding Hydrogen Bonds by Sławomir J Grabowski Pdf

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 : Slawomir Grabowski
Publisher : Springer Science & Business Media
Page : 536 pages
File Size : 55,6 Mb
Release : 2006-10-07
Category : Science
ISBN : 9781402048531

Get Book

Hydrogen Bonding - New Insights by Slawomir Grabowski Pdf

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 : Ke-Li Han,Guang-Jiu Zhao
Publisher : John Wiley & Sons
Page : 1229 pages
File Size : 48,9 Mb
Release : 2011-03-16
Category : Science
ISBN : 9781119972921

Get Book

Hydrogen Bonding and Transfer in the Excited State by Ke-Li Han,Guang-Jiu Zhao Pdf

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 : Peter Schuster,Georg Zundel,Camille Sandorfy
Publisher : Unknown
Page : 714 pages
File Size : 53,7 Mb
Release : 1976
Category : Hydrogen bonding
ISBN : UOM:39015016059381

Get Book

The Hydrogen Bond: Dynamics, thermodynamics and special systems by Peter Schuster,Georg Zundel,Camille Sandorfy Pdf

Author : Serge N. Vinogradov,Robert H. Linnell
Publisher : Unknown
Page : 344 pages
File Size : 42,5 Mb
Release : 1971
Category : Science
ISBN : STANFORD:36105031280063

Get Book

Hydrogen Bonding by Serge N. Vinogradov,Robert H. Linnell Pdf

Author : Zhan-Ting Li,Li-Zhu Wu
Publisher : Springer
Page : 357 pages
File Size : 45,8 Mb
Release : 2015-01-12
Category : Science
ISBN : 9783662457566

Get Book

Hydrogen Bonded Supramolecular Structures by Zhan-Ting Li,Li-Zhu Wu Pdf

This book covers the advances in the studies of hydrogen-bonding-driven supramolecular systems made over the past decade. It is divided into four parts, with the first introducing the basics of hydrogen bonding and important hydrogen bonding patterns in solution as well as in the solid state. The second part covers molecular recognition and supramolecular structures driven by hydrogen bonding. The third part introduces the formation of hollow and giant macrocycles directed by hydrogen bonding, while the last part summarizes hydrogen bonded supramolecular polymers. This book is designed to bring together in a single volume the many important aspects of hydrogen bonding supramolecular chemistry and will be a valuable resource for graduates and researchers working in supramolecular and related sciences. Zhan-Ting Li, PhD, is a Professor of Organic Chemistry at the Department of Chemistry, Fudan University, China. Li-Zhu Wu, PhD, is a Professor of Organic Chemistry at the Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, China.

Author : Robert D. Green
Publisher : London : Macmillan
Page : 232 pages
File Size : 50,5 Mb
Release : 1974
Category : Science
ISBN : UVA:X001382213

Get Book

Hydrogen Bonding by C-H Groups by Robert D. Green Pdf