Spectroscopy and computation of hydrogen-bonded systems
by
 
Wójcik, Marek J., editor.

Title
Spectroscopy and computation of hydrogen-bonded systems

Author
Wójcik, Marek J., editor.

ISBN
9783527834907
 
9783527834914

Physical Description
1 online resource.

Contents
Front Matter -- Theory. Linear Response Theory Applications to IR Spectra of H-Bonded Cyclic Dimers Taking into Account the Surrounding. Updating Contributions Involving Davydov Coupling, Fermi Resonances and Electrical Anharmonicity / Paul Blaise, Olivier Henri-Rousseau -- Dynamic Interactions Shaping Vibrational Spectra of Hydrogen-Bonded Systems / Marek J Wójcik, Mateusz Brela, Łukasz Boda, Marek Boczar, Takahito Nakajima -- Trajectory On-the-Fly Molecular Dynamics Approach to Tunneling Splitting in the Electronic Ground and Excited States / Tetsuya Taketsugu, Yusuke Ootani -- Spectroscopy. Spectroscopic Signatures of Low-Barrier Hydrogen Bonding in Neutral Species / Lidor Foguel, Zachary N Vealey, Patrick H Vaccaro -- Hydrogen-Bonding Interactions Using Excess Spectroscopy / Yaqian Wang, Zhiwu Yu -- Intramolecular Hydrogen Bonding in Porphyrin Isomers / Jacek Waluk -- Isotope Effects in Hydrogen Bond Research / Poul Erik Hansen -- Intramolecular Hydrogen Bonding: Shaping Conformers' Structure and Stability / Gulce O Ildiz, Rui Fausto -- Hydrogen Bonding from Perspective of Overtones and Combination Modes: Near-Infrared Spectroscopic Study / Mirosław A Czarnecki, Yusuke Morisawa, Yukihiro Ozaki -- Direct Observation and Kinetic Mapping of Point-to-Point Proton Transfer of a Hydroxy-Photoacid to Multiple (Competing) Intramolecular Protonation Sites / Dina Pines, Dan Eliovich, Daniel Aminov, Mark Sigalov, Dan Huppert, Ehud Pines -- Spectroscopic Determination of Hydrogen Bond Energies / Mausumi Goswami, Elangannan Arunan -- IR and NMR Spectral Diagnostics of Hydrogen Bond Energy and Geometry / Peter M Tolstoy, Elena Yu Tupikina -- ATR -Far-Ultraviolet Spectroscopy Holds Unique Advantages for Investigating Hydrogen Bondings and Intermolecular Interactions of Molecules in Condensed Phase / Yusuke Morisawa, Takeyoshi Goto, Nami Ueno, Yukihiro Ozaki -- Water-Hydrogen-Bond Network and Hydrophobic Effect / Barbara Zupančič, Jože Grdadolnik -- Hydrogen Bond Chains in Foldamers and Dynamic Foldamers / David TJ Morris, Jonathan Clayden -- Index

Abstract
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.

Local Note
John Wiley and Sons

Subject Term
Hydrogen bonding.
 
Liaisons hydrogène.
 
Hydrogen bonding

Added Author
Wójcik, Marek J.,
 
Ozaki, Y. (Yukihiro),

Electronic Access
https://onlinelibrary.wiley.com/doi/book/10.1002/9783527834914


LibraryMaterial TypeItem BarcodeShelf Number[[missing key: search.ChildField.HOLDING]]Status
Online LibraryE-Book598093-1001QP517 .H93Wiley E-Kitap Koleksiyonu