Author: Marie-Claire Bellisent-Funel
Publisher: Springer
ISBN: 9789401583336
Category : Science
Languages : en
Pages : 558
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Book Description
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: Sławomir J Grabowski
Publisher: Royal Society of Chemistry
ISBN: 183916042X
Category : Science
Languages : en
Pages : 487
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Book Description
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: Amnon Kohen
Publisher: CRC Press
ISBN: 1420028022
Category : Medical
Languages : en
Pages : 1092
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Book Description
The field of isotope effects has expanded exponentially in the last decade, and researchers are finding isotopes increasingly useful in their studies. Bringing literature on the subject up to date, Isotope Effects in Chemistry and Biology covers current principles, methods, and a broad range of applications of isotope effects in the physical, biolo
Author: Steve Scheiner
Publisher: Oxford University Press, USA
ISBN: 019509011X
Category : Science
Languages : en
Pages : 396
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Book Description
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: Nobuo Niimura
Publisher: Oxford University Press
ISBN: 0199578869
Category : Science
Languages : en
Pages : 250
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Book Description
One of the first books dedicated to the emerging field of neutron protein crystallography (NPC). It covers all of the practical aspects of NPC and demonstrates how NPC can explore protein features such as hydrogen bonds, protonation and deprotonation of amino acid residues, and hydration structures.
Author: Gastone Gilli
Publisher: OUP Oxford
ISBN: 0191580279
Category : Science
Languages : en
Pages : 330
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Book Description
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: Petri M. Pihko
Publisher: John Wiley & Sons
ISBN: 3527627855
Category : Science
Languages : en
Pages : 395
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Book Description
This first comprehensive overview of the rapidly growing field emphasizes the use of hydrogen bonding as a tool for organic synthesis, especially catalysis. As such, it covers such topics as enzyme chemistry, organocatalysis and total synthesis, all unified by the unique advantages of hydrogen bonding in the construction of complex molecules from simple precursors. Providing everything you need to know, this is a definite must for every synthetic chemist in academia and industry.
Author: Sławomir J. Grabowski
Publisher: MDPI
ISBN: 3038422452
Category : Science
Languages : en
Pages : 323
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Book Description
This book is a printed edition of the Special Issue "Analysis of Hydrogen Bonds in Crystals" that was published in Crystals
Author: Jerzy Leszczynski
Publisher: Springer Science & Business Media
ISBN: 9400709234
Category : Science
Languages : en
Pages : 550
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Book Description
Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends gathers the discussion of advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to success of which all authors contributed. Starting with the recent development of modeling of solvation effect using the Polarizable Continuum Model (PCM) at the Coupled-Cluster level and the effects of extreme pressure on the molecular properties within the PCM framework, this volume focuses on the association/dissociation of ion pairs in binary solvent mixtures, application of graph theory to determine the all possible structures and temperature-dependent distribution of water cluster, generalized-ensemble algorithms for the complex molecular simulation, QM/MD based investigation of formation of different nanostructures under nonequilibrium conditions, quantum mechanical study of chemical reactivity of carbon nanotube, covalent functionalization of single walled-carbon nanotube, designing of functional materials, importance of long-range dispersion interaction to study nanomaterials, recent advances in QSPR/QSAR analysis of nitrocompounds, prediction of physico-chemical properties of energetic materials, electronic structure and properties of 3d transition metal dimers, the s-bond activation reactions by transition metal complexes, theoretical modeling of environmental mercury depletion reaction, organolithium chemistry and computational modeling of low-energy electron induced DNA damage. Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers. Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers.
Author: D Eisenberg
Publisher: Oxford University Press, USA
ISBN: 0198570260
Category : Science
Languages : en
Pages : 315
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Book Description
The authors have correlated many experimental observations and theoretical discussions from the scientific literature on water. Topics covered include the water molecule and forces between water molecules; the thermodynamic properties of steam; the structures of the ices; the thermodynamic, electrical, spectroscopic, and transport properties of the ices and of liquid water; hydrogen bonding in ice and water; and models for liquid water. The main emphasis of the book is on relatingthe properties of ice and water to their structures. Some background material in physical chemistry has been included in order to ensure that the material is accessible to readers in fields such as biology, biochemistry, and geology, as well as to chemists and physicists.
