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Author: Marek J. Wójcik
Publisher: John Wiley & Sons
ISBN: 3527834907
Category : Science
Languages : en
Pages : 548
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Book Description
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.
Author: Dheeraj Kumar Singh
Publisher: Springer Nature
ISBN: 9813360844
Category : Technology & Engineering
Languages : en
Pages : 663
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Book Description
The book highlights recent developments in the field of spectroscopy by providing the readers with an updated and high-level of overview. The focus of this book is on the introduction to concepts of modern spectroscopic techniques, recent technological innovations in this field, and current examples of applications to molecules and materials relevant for academia and industry. The book will be beneficial to researchers from various branches of science and technology, and is intended to point them to modern techniques, which might be useful for their specific problems. Spectroscopic techniques, that are discussed include, UV-Visible absorption spectroscopy, XPS, Raman spectroscopy, SERS, TERS, CARS, IR absorption spectroscopy, SFG, LIBS, Quantum cascade laser (QCL) spectroscopy, fluorescence spectroscopy, ellipsometry, cavity-enhanced absorption spectroscopy, such as cavity ring-down spectroscopy (CRDS) and evanescent wave-CRDS both in gas and condensed phases, time-resolved spectroscopy etc. Applications introduced in the different chapters demonstrates the usefulness of the spectroscopic techniques for the characterization of fundamental properties of molecules, e.g. in connection with environmental impact, bio-activity, or usefulness for pharmaceutical drugs, and materials important e.g. for nano-science, nuclear chemistry, or bio-applications. The book presents how spectroscopic techniques can help to better understand substances, which have also great impact on questions of social and economic relevance (environment, alternative energy, etc.).
Author: Marek J. Wójcik
Publisher: John Wiley & Sons
ISBN: 3527834907
Category : Science
Languages : en
Pages : 548
Get Book Here
Book Description
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.
Author: C.N.R. Rao
Publisher: Elsevier
ISBN: 032315090X
Category : Science
Languages : en
Pages : 425
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Book Description
Spectroscopy in Inorganic Chemistry, Volume I describes the innovations in various spectroscopic methods that are particularly effective in inorganic chemistry studies. This volume contains nine chapters; each chapter discusses a specific spectroscopic method, their fundamental principles, methods, instrumentation, advantages disadvantages, and application. Chapter 1 covers some of the general principles and experiments that have been used in the recording and interpretation of crystal spectra of molecules that contain transition-metal ions. Chapter 2 illustrates the application of spectroscopic techniques to the photochemistry of small inorganic molecules, non-transition-metal compounds, and transition-metal complexes. The remaining chapters examine several spectroscopic methods, such as matrix isolation, mass, soft X-ray, and Mössbauer spectroscopies, high-resolution NMR, and nuclear quadrupole resonance, with a particular emphasis on their effective application in inorganic chemistry studies. This book will be of great benefit to inorganic chemists, spectroscopists, and inorganic chemistry teachers and students.
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: Gautam R. Desiraju
Publisher: International Union of Crystal
ISBN: 9780198509707
Category : Hydrogen bonding
Languages : en
Pages : 530
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Book Description
The weak or non-conventional hydrogen bond has been subject of intense scrutiny over recent years in several fields, in particular in structural chemistry, structural biology, and also in the pharmaceutical sciences. There is today a large body of experimental and theoretical evidenceconfirming that hydrogen bonds like C-H...O, N-H...pi, C-H...pi and even bonds like O-H...metal play distinctive roles in molecular recognition, guiding molecular association, and in determining molecular and supramolecular architectures. The relevant compound classes include organometalliccomplexes, organic and bio-organic systems, and also DNA and proteins. The book provides a comprehensive assessment of this interaction type, and is of interest to all those interested in structural and supramolecular science, including fields as crystal engineering and drug design.
Author: E. L. Grove
Publisher: Springer Science & Business Media
ISBN: 146848589X
Category : Science
Languages : en
Pages : 293
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Book Description
Volume 7 of Developments in Applied Spectroscopy is a collection of forty-two papers selected from those that were presented at the 7th National Meeting of the Society of Applied Spectroscopy, held (in place of the 19th Mid-America Symposium on Spectroscopy) in Chicago, May 13-17, 1968. These papers, selected by the editors and reviewed by persons knowledgeable in the field, are those of the symposium type and not those pertaining to specific research topics that one would expect to be submitted to a journal. It is the opinion of the committee that this type of publication has an important place in the literature. The relatively large number of papers would result in quite a sizable volume if bound in one set of covers. For this reason, and to present the material in areas of more specific iilterest, Volume 7 was divided into two parts, Part A, Physical-Inorganic, and Part B, Physical-Organic Developments. The 7th National Meeting was sponsored by the Chicago Section as host in cooperation with the St. Louis, New England, Penn York, Niagara-Frontier, Cincinnati, Ohio Valley, New York, Baltimore-Washington, North Texas, Rocky Mountain, and Southeastern Sections of the Society for Applied Spectroscopy and the Chicago Gas Chromatography Group. The editors wish to express their appreciation to the authors and to those who helped with the reviewing. The latter include Dr. Elma Lanterman, Mr. John E. Forrette, Dr. Carl Moore, Dr. B. Jaselskis, Mr. H. G. Zelinski, Mr.
Author: Elena Boldyreva
Publisher: Springer Science & Business Media
ISBN: 9048192609
Category : Science
Languages : en
Pages : 602
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Book Description
This unique book is devoted to the theme of crystallographic studies at high pressure. It places emphasis on the phenomena characteristic to the compressed state of matter, as well as experimental and theoretical techniques, used to study these phenomena.
Author: Chintamani Nagesa Ramachandra Rao
Publisher:
ISBN:
Category : Chemistry
Languages : en
Pages : 434
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Book Description
Author: J.-H. Fuhrhop
Publisher: Springer
ISBN: 9783540066583
Category : Technology & Engineering
Languages : en
Pages : 220
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Book Description
Author: Slawomir Grabowski
Publisher: Springer Science & Business Media
ISBN: 140204853X
Category : Science
Languages : en
Pages : 536
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Book Description
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.
