Theoretical Treatments Of Hydrogen Bonding

Theoretical Treatments Of Hydrogen Bonding Book in PDF, ePub and Kindle version is available to download in english. Read online anytime anywhere directly from your device. Click on the download button below to get a free pdf file of Theoretical Treatments Of Hydrogen Bonding book. This book definitely worth reading, it is an incredibly well-written.

Theoretical Treatments of Hydrogen Bonding

Dušan Hadži
Theoretical Treatments of Hydrogen Bonding Book PDF

Author : Dušan Hadži
Publisher : John Wiley & Sons
Page : 344 pages
File Size : 50,9 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.

Hydrogen Bonding

Steve Scheiner
Hydrogen Bonding Book PDF

Author : Steve Scheiner
Publisher : Topics in Physical Chemistry
Page : 396 pages
File Size : 43,5 Mb
Release : 1997
Category : Science
ISBN : 9780195090116

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.

Spectroscopy and Computation of Hydrogen-BondedSystems

Marek J. Wójcik,Yukihiro Ozaki
Spectroscopy and Computation of Hydrogen BondedSystems Book PDF

Author : Marek J. Wójcik,Yukihiro Ozaki
Publisher : John Wiley & Sons
Page : 548 pages
File Size : 48,5 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.

Theoretical Treatment of Large Molecules and Their Interactions

Zvonimir B. Maksic
Theoretical Treatment of Large Molecules and Their Interactions Book PDF

Author : Zvonimir B. Maksic
Publisher : Springer Science & Business Media
Page : 462 pages
File Size : 44,5 Mb
Release : 2013-03-07
Category : Science
ISBN : 9783642581830

Get Book

Theoretical Treatment of Large Molecules and Their Interactions by Zvonimir B. Maksic Pdf

The French chemist Marcelin Berthelot put forward a classical and by now an often cited sentence revealing the quintessence of the chemical science: "La Chimie cree son objet". This is certainly true because the largest number of molecular compounds were and are continuously synthesized by chemists themselves. However, modern computational quantum chemistry has reached a state of maturity that one can safely say: "La Chimie Theorique cree son objet" as well. Indeed, modern theoretical chemistry is able today to provide reliable results on elusive systems such as short living species, reactive intermediates and molecules which will perhaps never be synthesized because of one or another type of instability. It is capable of yielding precious information on the nature of the transition states, reaction paths etc. Additionally, computational chemistry gives some details of the electronic and geometric structure of molecules which remain hidden in experimental examinations. Hence, it follows that powerful numerical techniques have substantially enlarged the domain of classical chemistry. On the other hand, interpretive quantum chemistry has provided a conceptual framework which enabled rationalization and understanding of the precise data offered either by experiment or theory. It is modelling which gives a penetrating insight into the chemical phenomena and provides order in raw experimental results which would otherwise represent just a large catalogue of unrelated facts.

The Nature of the Hydrogen Bond

Gastone Gilli,Paola Gilli
The Nature of the Hydrogen Bond Book PDF

Author : Gastone Gilli,Paola Gilli
Publisher : OUP Oxford
Page : 330 pages
File Size : 43,5 Mb
Release : 2009-06-25
Category : Science
ISBN : 9780191580277

Get Book

The Nature of the Hydrogen Bond by Gastone Gilli,Paola Gilli Pdf

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.

Hydrogen Bonding

D. Hadži
Hydrogen Bonding Book PDF

Author : D. Hadži
Publisher : Elsevier
Page : 594 pages
File Size : 55,8 Mb
Release : 2013-09-24
Category : Science
ISBN : 9781483184371

Get Book

Hydrogen Bonding by D. Hadži Pdf

Hydrogen Bonding covers the papers presented at the Symposium on Hydrogen Bonding, held at Ljubljana on July 29 to August 3, 1957. The book focuses on the developments, processes, approaches, methodologies, and reactions involved in hydrogen bonding. The selection first offers information on the structure of water; function of hydrogen bond in solids and liquids; and study of hydrogen bonds by neutron diffraction. The text then takes a look at x-ray and neutron studies of hydrogen bonding; x-ray studies of ammonium bifluoride, potassium hydrogen maleate, theophylline, and caffeine; and isotope effect in relation to bond length in hydrogen bonds in crystals. The publication ponders on proton magnetic resonance measurements of hydrogen bonding; interpretation of nuclear magnetic resonance shifts in hydrogen bonding; nuclear resonance investigation of hydrogen bonding; and infrared spectroscopy and hydrogen bonding — band-widths and frequency shifts. The book then examines the tunneling of protons as a cause of the splitting of hydroxyl stretching bands; infrared spectroscopic study of H-bonding and of metal-element bonding; and effect of hydrogen bond formation on the electronic spectra of phenolic substances. The selection is a vital source of information for readers interested in hydrogen bonding.

A Chemist's Guide to Density Functional Theory

Wolfram Koch,Max C. Holthausen
A Chemist s Guide to Density Functional Theory Book PDF

Author : Wolfram Koch,Max C. Holthausen
Publisher : John Wiley & Sons
Page : 313 pages
File Size : 53,6 Mb
Release : 2015-11-18
Category : Science
ISBN : 9783527802814

Get Book

A Chemist's Guide to Density Functional Theory by Wolfram Koch,Max C. Holthausen Pdf

"Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications. Users of DFT for structure, energy, and molecular property computations, as well as reaction mechanism studies, are guided to the optimum choices of the most effective methods. Well done!" Paul von Ragué Schleyer "A conspicuous hole in the computational chemist's library is nicely filled by this book, which provides a wide-ranging and pragmatic view of the subject.[...It] should justifiably become the favorite text on the subject for practioneers who aim to use DFT to solve chemical problems." J. F. Stanton, J. Am. Chem. Soc. "The authors' aim is to guide the chemist through basic theoretical and related technical aspects of DFT at an easy-to-understand theoretical level. They succeed admirably." P. C. H. Mitchell, Appl. Organomet. Chem. "The authors have done an excellent service to the chemical community. [...] A Chemist's Guide to Density Functional Theory is exactly what the title suggests. It should be an invaluable source of insight and knowledge for many chemists using DFT approaches to solve chemical problems." M. Kaupp, Angew. Chem.

Spectroscopy in Biology and Chemistry

Sow-Hsin Chen,Sidney Yip
Spectroscopy in Biology and Chemistry Book PDF

Author : Sow-Hsin Chen,Sidney Yip
Publisher : Academic Press
Page : 425 pages
File Size : 45,7 Mb
Release : 2013-10-22
Category : Science
ISBN : 9781483217451

Get Book

Spectroscopy in Biology and Chemistry by Sow-Hsin Chen,Sidney Yip Pdf

Spectroscopy in Biology and Chemistry discusses the use of thermal neutron diffraction and inelastic scattering, and the related techniques of x-ray diffraction, Raman and Rayleigh scattering, in investigating biological macromolecules and chemical systems. The book describes neutron, x-ray and laser spectroscopy; quasielastic scattering in neutron and laser spectroscopy; and interatomic forces, molecular structure and molecular vibrations. The text also discusses the x-ray crystallography of biological molecules; neutron diffraction studies of hydrogen bonding in organic and biochemical systems; and comparative x-ray and neutron diffraction from nerve myelin membranes. Neutron spectroscopy of chain polymers; chemical and biological applications of neutron inelastic scattering; and neutron scattering and optical studies of molecular vibrations are also considered. The book further tackles small angle neutron scattering from polymers; the use of tunable laser resonance Raman spectroscopy in biology; and the use photon correlation spectroscopy in biology. Students and faculty members in physics, chemistry, and biology, and research workers in related fields will find the text invaluable.

Encyclopedia of Spectroscopy and Spectrometry

Anonim
Encyclopedia of Spectroscopy and Spectrometry Book PDF

Author : Anonim
Publisher : Academic Press
Page : 3716 pages
File Size : 41,5 Mb
Release : 2016-09-22
Category : Science
ISBN : 9780128032251

Get Book

Encyclopedia of Spectroscopy and Spectrometry by Anonim Pdf

This third edition of the Encyclopedia of Spectroscopy and Spectrometry, Three Volume Set provides authoritative and comprehensive coverage of all aspects of spectroscopy and closely related subjects that use the same fundamental principles, including mass spectrometry, imaging techniques and applications. It includes the history, theoretical background, details of instrumentation and technology, and current applications of the key areas of spectroscopy. The new edition will include over 80 new articles across the field. These will complement those from the previous edition, which have been brought up-to-date to reflect the latest trends in the field. Coverage in the third edition includes: Atomic spectroscopy Electronic spectroscopy Fundamentals in spectroscopy High-Energy spectroscopy Magnetic resonance Mass spectrometry Spatially-resolved spectroscopic analysis Vibrational, rotational and Raman spectroscopies The new edition is aimed at professional scientists seeking to familiarize themselves with particular topics quickly and easily. This major reference work continues to be clear and accessible and focus on the fundamental principles, techniques and applications of spectroscopy and spectrometry. Incorporates more than 150 color figures, 5,000 references, and 300 articles for a thorough examination of the field Highlights new research and promotes innovation in applied areas ranging from food science and forensics to biomedicine and health Presents a one-stop resource for quick access to answers and an in-depth examination of topics in the spectroscopy and spectrometry arenas

The Chemistry of Phenols

Anonim
The Chemistry of Phenols Book PDF

Author : Anonim
Publisher : John Wiley & Sons
Page : 1694 pages
File Size : 43,7 Mb
Release : 2004-08-13
Category : Science
ISBN : 9780470869451

Get Book

The Chemistry of Phenols by Anonim Pdf

As phenols represent an important functional group category, The Chemistry of Phenols is an essential addition to any chemistry library. Written by experts, all aspects concerning these compounds are covered making this an essential reference book, bringing together invaluable information into one source for organic, organometallic chemists as well as chemists from a variety of other organic sub-disciplines. Single Source information – essential for organic, organometallic and chemists from organic sub-disciplines Covers phenols as anti-oxidants, synthetic intermediates, polymers and hydrogen bonds Discusses electrophilic and photochemical reactions The Patai Series publishes comprehensive reviews on all aspects of specific functional groups. Each volume contains outstanding surveys on theoretical and computational aspects, NMR, MS, other spectroscopic methods and analytical chemistry, structural aspects, thermochemistry, photochemistry, synthetic approaches and strategies, synthetic uses and applications in chemical and pharmaceutical industries, biological, biochemical and environmental aspects. To date, over 100 volumes have been published in the series. Also Available Online The Chemistry of Phenols as well as the other titles within the Patai Series is also available in electronic format on Wiley InterScience. All new titles will be published online and a growing list of older titles will be added every year.

Theoretical Aspects of Chemical Reactivity

Anonim
Theoretical Aspects of Chemical Reactivity Book PDF

Author : Anonim
Publisher : Elsevier
Page : 330 pages
File Size : 46,7 Mb
Release : 2006-11-14
Category : Technology & Engineering
ISBN : 0080466788

Get Book

Theoretical Aspects of Chemical Reactivity by Anonim Pdf

Theoretical Aspects of Chemical Reactivity provides a broad overview of recent theoretical and computational advancements in the field of chemical reactivity. Contributions have been made by a number of leaders in the field covering theoretical developments to applications in molecular systems and clusters. With an increase in the use of reactivity descriptors, and fundamental theoretical aspects becoming more challenging, this volume serves as an interesting overview where traditional concepts are revisited and explored from new viewpoints, and new varieties of reactivity descriptors are proposed. Includes applications in the frontiers of reactivity principles, and introduces dynamic and statistical viewpoints to chemical reactivity and challenging traditional concepts such as aromaticity. * Written by specialists in the field of chemical reactivity * An authoritative overview of the research and progress * An essential reference material for students

Valence Bond Theory

David Cooper
Valence Bond Theory Book PDF

Author : David Cooper
Publisher : Elsevier
Page : 837 pages
File Size : 54,8 Mb
Release : 2002-06-05
Category : Science
ISBN : 9780080543499

Get Book

Valence Bond Theory by David Cooper Pdf

Valence bond (VB) theory, which builds the descriptions of molecules from those of its constituent parts, provided the first successful quantum mechanical treatments of chemical bonding. Its language and concepts permeate much of chemistry, at all levels. Various modern formulations of VB theory represent serious tools for quantum chemical studies of molecular electronic structure and reactivity. In physics, there is much VB-based work (particularly in semi-empirical form) on larger systems. Importance of TopicThe last decade has seen significant advances in methodology and a vast increase in the range of applications, with many new researchers entering the field.Why This TitleValence Bond Theory succeeds in presenting a comprehensive selection of contributions from leading valence bond (VB) theory researchers throughout the world. It focuses on the vast increase in the range of applications of methodology based on VB theory during the last decade and especially emphasizes recent advances.

Frontier Orbitals and Reaction Paths

Kenichi Fukui,Hiroshi Fujimoto
Frontier Orbitals and Reaction Paths Book PDF

Author : Kenichi Fukui,Hiroshi Fujimoto
Publisher : World Scientific
Page : 563 pages
File Size : 49,5 Mb
Release : 1997
Category : Science
ISBN : 9789810222413

Get Book

Frontier Orbitals and Reaction Paths by Kenichi Fukui,Hiroshi Fujimoto Pdf

This book is a collection of selected papers on the Frontier Orbital Theory by Nobel prizewinner Kenichi Fukui (Chemistry 1981), with introductory notes. It provides the basic concept and formulation of the theory, and the physical and chemical significance of the frontier orbital interactions in chemistry, together with many practical applications. The formulation of the Intrinsic Reaction Coordinate and applications to some simple systems are also presented. The aim of this volume is to show by what forces chemical reactions are driven and to demonstrate how the regio- and stereo-selectivities are determined in chemical reactions. Students and senior investigators will gain insight into the nature of chemical reactions and find out how quantum chemical calculations are connected with chemical intuition.

Trends and Perspectives in Modern Computational Science

George Maroulis,Theodore Simos
Trends and Perspectives in Modern Computational Science Book PDF

Author : George Maroulis,Theodore Simos
Publisher : CRC Press
Page : 605 pages
File Size : 46,5 Mb
Release : 2006-10-27
Category : Mathematics
ISBN : 9789004155411

Get Book

Trends and Perspectives in Modern Computational Science by George Maroulis,Theodore Simos Pdf

This volume contains a collection of the lectures of the invited speakers and symposium organizers presented at the International Conference of Computational methods in Science and Engineering (ICCMSE 2006), held in Chania, Greece, October 2006. The content of the papers bears upon new developments of Computational Science pertinent to Physics, Chemistry, Biology, Medicine, Mathematics and Engineering. Molecular Science is a privileged ground for the application and evaluation of new mathematical tools and computational methods. In recent years, novelty and progress with greatest conceivable speed is common experience. This flavor of research findings carrying many consequences for distant fields is easily evidenced in the lectures collected in this volume.

Advances in Chemical Physics

Stuart A. Rice,Aaron R. Dinner
Advances in Chemical Physics Book PDF

Author : Stuart A. Rice,Aaron R. Dinner
Publisher : John Wiley & Sons
Page : 360 pages
File Size : 53,5 Mb
Release : 2016-04-06
Category : Science
ISBN : 9781119165170

Get Book

Advances in Chemical Physics by Stuart A. Rice,Aaron R. Dinner Pdf

The Advances in Chemical Physics series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. This volume explores the following topics: Thermodynamic Perturbation Theory for Associating Molecules Path Integrals and Effective Potentials in the Study of Monatomic Fluids at Equilibrium Sponteneous Symmetry Breaking in Matter Induced by Degeneracies and Pseudogeneracies Mean-Field Electrostatics Beyond the Point-Charge Description First Passage Processes in Cellular Biology Theoretical Modeling of Vibrational Spectra and Proton Tunneling in Hydroen-Bonded Systems