Download or read book Theoretical and Spectroscopic Studies of Vibrational Spectra of Hydrogen Bonds in Molecular Crystal of oxalic Acid written by Marek Boczar and published by . This book was released on 2010 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Spectroscopy and Computation of Hydrogen BondedSystems written by Marek J. Wójcik and published by John Wiley & Sons. This book was released on 2023-03-27 with total page 548 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Vibrational Spectroscopy of Molecular Liquids and Solids written by S. Bratos and published by Springer. This book was released on 1980-06-30 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book has its or1g1n in a NATO Summer School organized from June 25 to July 7 1979, in Menton, France. The purpose of this School was a comparative study of the various aspects of vibra tional spectroscopy in molecular liquids and solids. This field has been rapidly expanding in the last decade; unfortunately, its development took place independently for liquids and for solids. In these circumstances, the comparison of the basic concepts and techniques used in these two branches of physics appeared as a necessity. The lectures given at the Menton Advanced Study Institute, as well as the exceptionally fruitful and lively discussions which followed them confirmed this point of view. The need of putting together these lectures, in the form of a monograph, clearly appeared during the ASI and the lecturers accepted to write down the material they presented at the Institute, improved thanks to the remarks of the participants. It is the result of this collective work which appears in the familiar Plenum Series.
Download or read book Advances in Molecular Vibrations and Collision Dynamics written by and published by Elsevier. This book was released on 1998-09-25 with total page 473 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume focuses on molecular clusters, bound by van der Waals interactions and hydrogen bonds. Twelve chapters review a wide range of recent theoretical and experimental advances in the areas of cluster vibrations, spectroscopy, and reaction dynamics. The authors are leading experts, who have made significant contributions to these topics. The first chapter describes exciting results and new insights in the solvent effects on the short-time photo fragmentation dynamics of small molecules, obtained by combining heteroclusters with femtosecond laser excitation. The second is on theoretical work on effects of single solvent (argon) atom on the photodissociation dynamics of the solute H2O molecule. The next two chapters cover experimental and theoretical aspects of the energetics and vibrations of small clusters. Chapter 5 describes diffusion quantum Monte Carlo calculations and non additive three-body potential terms in molecular clusters. The next six chapters deal with hydrogen-bonded clusters, reflecting the ubiquity and importance of hydrogen-bonded networks. The final chapter provides the microscopic theory of the dynamics and spectroscopy of doped helium cluster, highly quantum systems whose unusual properties have been studied extensively in the past couple of years.
Download or read book The Hydrogen Bond Structure and spectroscopy written by Peter Schuster and published by . This book was released on 1976 with total page 536 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Vibrational Spectroscopy of Molecules on Surfaces written by Theodore E Madey and published by Springer. This book was released on 2014-01-15 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Analysis of Hydrogen Bonds in Crystals written by Sławomir J. Grabowski and published by MDPI. This book was released on 2018-09-27 with total page 323 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a printed edition of the Special Issue "Analysis of Hydrogen Bonds in Crystals" that was published in Crystals
Download or read book Molecular Vibrations written by E. Bright Wilson and published by Courier Corporation. This book was released on 2012-05-11 with total page 418 pages. Available in PDF, EPUB and Kindle. Book excerpt: Pedagogical classic and essential reference focuses on mathematics of detailed vibrational analyses of polyatomic molecules, advancing from application of wave mechanics to potential functions and methods of solving secular determinant.
Download or read book Nonlinear Vibrational Spectroscopic Studies of Molecular Interaction and Charging Behavior at Solid liquid Interfaces written by Luning Zhang and published by . This book was released on 2008 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Spectroscopic and Theoretical Study of Vibrational Spectra of Hydrogen bonded 2 4 dithiouracil written by Marek Janusz Wójcik and published by . This book was released on 2000 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Vibrational Spectroscopy of Hydrogen Bonded Species written by Glen A. Hopkins and published by . This book was released on 1984 with total page 286 pages. Available in PDF, EPUB and Kindle. Book excerpt: Due to its importance, the phenomenon of hydrogen bonding has been the subject of much research over the years. Among the different techniques used to study hydrogen bonded systems, vibrational spectroscopy is perhaps the most sensitive because of the striking changes induced in molecular spectra by the formation of hydrogen bonds. Since comparable changes can also be caused by solvation effects in condensed phases, the most useful characterization of the potential energy surface for hydrogen atom motion can only be obtained from gas phase studies of simple model compounds. The molecule chosen in this study was hydrogen cyanide, a system known to form aggregate molecules in the gas phase.
Download or read book Molecular Structures and Vibrations written by Sven Josef Cyvin and published by . This book was released on 1972 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Vibrational Spectroscopic Studies of Hydrogen Bonding Interactions written by R. Ackroyo and published by . This book was released on 1978 with total page 210 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Spectroscopic and Theoretical Studies on the Hydrogen Bonding Properties of Cytosine written by E. M. Goodman and published by . This book was released on 1987 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Theory of Vibrational Spectroscopy written by Derek Steele and published by W.B. Saunders Company. This book was released on 1971 with total page 244 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The Crystal Structures of Oxalic Acid Dihydrate and Alpha Iodic Acid as Determined by Neutron Diffraction written by W. S. Garrett and published by . This book was released on 1954 with total page 168 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Utilizing Cryogenic Ion Vibrational Spectroscopy to Investigate how Side Chains Affect Structure and Solvation of Small Peptides written by Summer Lee Sherman and published by . This book was released on 2022 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular interactions play a key role in the structure and reactivity of molecules. In biological systems, the major driving force dictating the molecule's structure is determined by intramolecular H-bonding and intermolecular H-bonding with the aqueous environment. In addition to these interactions in biological systems, electronic and steric effects by various amino acid side chains and their placement can compete against these interactions to dictate the final system's overall structure and therefore function. By understanding the fundamentals of each molecular interaction as well as the interplay of these effects it is possible to tune these molecules to achieve a desired structure and function. There is much focus on understanding these effects in their entirety and theoretical work has been increasing complexity and accuracy for these types of systems, however, these computations may be expensive due to their size and types of interactions that they are trying to characterize (intramolecular H-bonding, intermolecular solvent interactions, solvent-solvent interactions, dispersion, electronic effects). Theoretical work has been increasing complexity and accuracy for these types of systems, however due to the size and types of interactions, these computations may be expensive. Particularly, modeling the non-covalent interactions of intramolecular H-bonding in addition to intermolecular H-bonding with solvent is extremely complicated. Thus, there is a need for experimental work of these systems. Here, we use Cryogenic Ion Vibrational Spectroscopy (CIVS) to study the effects of amino acid side chains and microsolvation on the small amino acids and peptides. First, a re-examination of the solvation of GlyH+(H2O)n was performed. Two different laser techniques were used (IRMPD vs IRPD) to determine that although there is a different experimental scheme, the resulting population of conformers in the gas-phase remains the same. Rice-Ramsperger-Kassel-Marcus (RRKM) theory of unimolecular reaction rates was used to understand reaction kinetics in the gas-phase. These results demonstrated that for the microsolvation of small amino acids and peptides, the conformer distribution is determined by gas-phase equilibrium energetics unless the interconversion barriers are larger than the H2O binding energy or the internal energy at room temperature. Second, the conformational and isomeric population effects were probed for a series of eight tripeptides containing different amounts and orderings of glycine and alanine residues (Gly-Gly-Gly to Ala-Ala-Ala) to sample all permutations of the methyl side-chain position. This was done to provide a comprehensive view of the effects of simple side-chain on the structure of the peptide. IR-IR double resonance spectroscopy was performed to gain experimental conformational data and electronic structure predictions were used to assist in determining the effects of the methyl side chain through proton affinities. The data suggest that there are three main families of conformations which are defined by protonation site and internal hydrogen bonds, and the relative contributions of each family is highly dependent on the exact amino acid sequence of the tripeptide. Third, the microsolvation of protonated Gly-Gly-Gly and Ala-Ala-Ala is investigated and compared. The IRPD spectra of Gly3H+(H2O/D2O)2 and Ala3H+(H2O/D2O)1-2 are obtained and compared to theoretical computations. The conformations for each of the solvated tripeptide clusters are compared against each other as well was to the unsolvated peptide. The data suggest that with the addition of the first water, the extra energy from the binding energy of water brings the initial internal energy of the complex to be above the transition state barrier, allowing each of the bare conformers to form the new lowest energy one water complex. However, a small proportion of the minor conformer determined from the bare species, with the addition of a water molecule, was found for each tripeptide. It was thought that this minor conformer was kinetically trapped, however, with the addition of the second water, it is shown that both tripeptides adopt the same two major conformations found by the addition of the water molecule to the major conformation of the one-water cluster and they also follow their same minor conformations. The population distribution for the minor conformer in the two-water system is much larger, showing that there is interconversion of the species and therefore these species become energetically favorable. Fourth, the experimental spectra and preliminary calculations and assignments of Betaine(H2O)0-6 are presented. An IR-IR two-color approach was adapted on this instrument and experimental spectra for Betaine(H2O)2-4 are presented with this approach. The solvation effects on a small amino acid with a positive, shielded charge are analyzed and discussed. In particular, the two-color approach is shown to be a valuable asset for delicate hydrogen bonding networks. Fifth, the experimental spectra of a glycine analog, 1,3-Dimethylhistidine(H2O)0-12 are presented. The overlaid spectra of H2O and D2O are shown for 1-2 H2O cluster sizes and are compared to calculated spectra. Computations were run for the non-ionized and zwitterionic forms of glycine and the difference in energy was taken for the lowest energy species at each cluster size. These calculations suggest that it might be possible to see the zwitterionic form of glycine starting at 5 water molecules and it will form the zwitterion at 7 water molecules and above. More work is needed on this system to see the zwitterionic structure of the glycine analog in the gas-phase to determine how many water molecules is necessary to induce zwitterion formation of the simplest amino acid. Sixth, a chapter was written in in conjunction with the Wisconsin Initiative for Science Literacy (WISL) to explain the work described in this thesis to a non-scientific audience. This was done in order to bring more understanding and engagement to gas-phase spectroscopy and the work that can be done with this technique, such as monitoring and disentangling molecular interactions in IRPD spectra.
