Spectroscopy and Computation of Hydrogen-Bonded Systems

1. Auflage 2023
ISBN: 978-3-527-34972-2
Verlag: Wiley-VCH GmbH

Buch, Englisch, 544 Seiten, Format (B × H): 174 mm x 250 mm, Gewicht: 1178 g

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.

Autoren/Hrsg.

Wójcik, Marek J.

Ozaki, Yukihiro

Fachgebiete

• Technische Wissenschaften Maschinenbau | Werkstoffkunde Technische Mechanik | Werkstoffkunde Werkstoffprüfung
• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik
• Naturwissenschaften Chemie Analytische Chemie Massenspektrometrie, Spektroskopie, Spektrochemie

Inhaltsverzeichnis

THEORY
Linear Response Theory Applications to IR Spectra of H-Bonded Cyclic Dimers Taking into Account the Surrounding
Dynamic Interactions Shaping Vibrational Spectra of Hydrogen-Bonded Systems
On the Fly Molecular Dynamics Approach to the Tunneling Splitting Due to Intramolecular Proton Transfer
 
SPECTROSCOPY
Spectroscopic Signatures of Low-Barrier Hydrogen Bonding in Neutral Species
Excess Spectroscopy of Hydrogen Bond
Intramolecular Hydrogen Bonding in Porphyrin Isomers
Isotope Effects in Hydrogen Bond Research
Relevance of Intramolecular Interactions in Shaping the Potential Energy Surfaces and the Reactivity of a Series of Substituted Aromtic Molecules
Hydrogen Bonding from Perspective of Overtones and Combination Modes: Near-Infrared Spectroscopic Study
Direct Observation and Kinetic Mapping of Point-to-Point Proton Transfer of a Hydroxy-Photoacid to Multiple (Competing) Intramolecular Protonation Sites
Molecular Beam Microwave Spectroscopic Investigation of Hydrogen Bonds in Isolation
IR and NMR Spectral Diagnostics of Hydrogen Bond Energy and Geometry
ATR-Far-Ultraviolet Spectroscopy Holds Unique Advantages for Investigating Hydrogen Bondings and Intermolecular Interactions of Molecules in Condensed Phase
Water Hydrogen Bond Network and Hydrophobic Effect
Hydrogen-Bonded Chains in Foldamer Structure and Dynamics

Über Autor(innen)

Professor Marek Janusz Wójcik received his Ph. D. and habilitation from Jagiellonian University. He has been a research associate at National Research Council, Canada and University of Chicago, and has been a visiting professor at numerous universities and institutes in Japan, USA, Canada, Sweden, France, Germany, Malaysia and South Africa. He is a professor of Jagiellonian University. His important contributions include Quantum-Mechanical Models for Spectra of Hydrogen-Bonded Systems, Theoretical Modeling of Vibrational Spectra of Water, Aqueous Ionic Solutions and Ices, Theoretical Studies of Multidimensional Proton Tunneling and Car-Parrinello Simulations of Spectra of Hydrogen-Bonded Crystals. He received Chevalier Cross of the Order of Rebirth of Poland.
Professor Yukihiro Ozaki received his Ph.D. in 1978 from Osaka University. He joined Kwansei Gakuin University in 1989. Since 1993 he was a professor in School of Science and Technology until the end of March, 2018. Currently, Ozaki is a professor emeritus of the university. He has guest professor or scientist positions at Peking University, Kobe University, Riken and Toyota Physical and Chemical Research Institute. He has been involved in studies of a wide range of molecular spectroscopy, covering from far-ultraviolet to far-infrared/Terahertz spectroscopy and Raman spectroscopy. Prof. Ozaki received several awards including Bomem-Michelson Award (2014), Chemical Society of Japan Award (2017), The Medal with Purple Ribbon (2018), and Pittsburg Spectroscopy Award (2019). Prof. Ozaki is a Fellow of Royal Society of Chemistry, Chemical Society of Japan, and Society of Applied Spectroscopy.