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| Author | : Rodney Dale Hunt |
| Publisher | : |
| Total Pages | : 282 |
| Release | : 1988 |
| Genre | : Fourier transform infrared spectroscopy |
| ISBN | : |
| Author | : Steven Roberts Davis |
| Publisher | : |
| Total Pages | : 388 |
| Release | : 1987 |
| Genre | : Cryochemistry |
| ISBN | : |
| Author | : Bruce Stafford Ault |
| Publisher | : |
| Total Pages | : 398 |
| Release | : 1973 |
| Genre | : |
| ISBN | : |
| Author | : Anders S. Engdahl |
| Publisher | : |
| Total Pages | : 42 |
| Release | : 1997 |
| Genre | : Chemical bonds |
| ISBN | : |
Abstract: A number of matrix isolated binary hydrogen bonded complexes with water as on of the components have been investigated with FTIR spectroscopy in the mid and far infrared regions. Water has been found to be the hydrogen bond donor in complexes with water, ammonia, dimethyl ether, and acetone. With formanide two equally strong hydrogen bonds are formed one from water to the to the carbonyl oxygen and one from an amide hydrogen to the water oxygen. In the formic acid water complex the strongest bond is from formic acid to water but there is also a second bond where the water acts as the proton donor. HDO prefers as usual to be D-bonded in the studied complexes. A model developed in cooperation with the Theoretical Chemistry Department has been used to make ab initio calculations on the observed complexes. The six intermolecular fundamentals of the complexes have been characterized with this model. It has been found that it is possible to make a quite simple description that holds for all complexes where water is one of the complex partners. Even for the formamide water complex with its cyclic structure the description is valid, but for the formic acid water complex the description fails. In this complex all the intermolecular vibrations, except for the hydrogen bond stretch that is quite pure, are heavily mixed. A new method for infrared laser irradiation has been tested on water dimers and on the formaldehyde water complex. With this tool it was possible to see an intermolecular fundamental of the water dimer.
| Author | : Gary Lynn Johnson |
| Publisher | : |
| Total Pages | : 470 |
| Release | : 1983 |
| Genre | : Hydrogen bonding |
| ISBN | : |
| Author | : Sławomir J Grabowski |
| Publisher | : Royal Society of Chemistry |
| Total Pages | : 487 |
| Release | : 2020-11-13 |
| Genre | : Science |
| ISBN | : 183916042X |
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 | : Marek J. Wójcik |
| Publisher | : John Wiley & Sons |
| Total Pages | : 548 |
| Release | : 2023-03-27 |
| Genre | : Science |
| ISBN | : 3527349723 |
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 | : Robert Thomas Arlinghaus |
| Publisher | : |
| Total Pages | : 162 |
| Release | : 1984 |
| Genre | : Infrared spectroscopy |
| ISBN | : |
| Author | : Steve Scheiner |
| Publisher | : Oxford University Press |
| Total Pages | : 396 |
| Release | : 1997-09-04 |
| Genre | : Science |
| ISBN | : 0198025092 |
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 | : Steve Scheiner |
| Publisher | : Springer |
| Total Pages | : 528 |
| Release | : 2015-04-16 |
| Genre | : Science |
| ISBN | : 3319141635 |
Computational methods, and in particular quantum chemistry, have taken the lead in our growing understanding of noncovalent forces, as well as in their categorization. This volume describes the current state of the art in terms of what we now know, and the current questions requiring answers in the future. Topics range from very strong (ionic) to very weak (CH--π) interactions. In the intermediate regime, forces to be considered are H-bonds, particularly CH--O and OH--metal, halogen, chalcogen, pnicogen and tetrel bonds, aromatic stacking, dihydrogen bonds, and those involving radicals. Applications include drug development and predictions of crystal structure.
