Spectroscopy and Computation of Hydrogen-BondedSystems

by Wó; jcik, Marek J.; Ozaki, Yukihiro

• ISBN13: 9783527349722
• ISBN10: 3527349723
• Edition: 1st
• Format: Hardcover
• Copyright: 2023-03-27
• Publisher: Wiley-VCH

Summary

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 Biography

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.

Table of Contents

Fundamentals
1. Quantum statistical theory of the IR spectra band profiles of weak cyclic H-bonded systems
2. Dynamic Interactions Shaping Vibrational Spectra of Hydrogen-Bonded Systems
3. Vibrational fingerprints of weak interactions from fully anharmonic computations: success and challenges
4. Dynamics of proton motion in intramolecular hydrogen bonds studies by molecular dynamics
5. On the fly molecular dynamics approach to the tunneling splitting due to intramolecular proton transfer

Spectroscopy
6. Imaging hydrogen-bond structure dynamics with MeV-UED
7. Spectroscopic Signatures of Low-Barrier Hydrogen Bonding in Neutral Species
8. Excess spectroscopy of hydrogen bond
9. Intramolecular hydrogen bonding in porphyrin isomers
10. Isotope effects in hydrogen bond research
11. Atomic and molecular complexes of noble gas hydrides
12. Relevance of intramolecular interactions in shaping the potential energy surfaces and the reactivity of a series of substituted aromatic molecules
13. Hydrogen bonding studies by overtones and combinations
14. Direct observation and kinetic mapping of point-to-point proton transfer of a hydroxy-photoacid to multiple (competing) intramolecular protonation sites
15. Stories that are encoded in vibrational spectra: Obtaining insights into the spectroscopy of water from studies of ion-water complexes
16. Molecular beam microwave spectroscopic investigation of hydrogen bonds in isolation
17. IR and NMR spectral diagnostics of hydrogen bond energy and geometry
18. Far-ultraviolet spectroscopy studies of hydrogen bonds
19. Water hydrogen bond network and hydrophobic effect
20. Hydrogen-bonded chains in foldamer structure and dynamics