Understanding water structure from Raman spectra of isotopic substitution H2O/D2O up to 573 K

2017 ◽  
Vol 19 (32) ◽  
pp. 21540-21547 ◽  
Author(s):  
Qingcheng Hu ◽  
Haiwen Zhao ◽  
Shunli Ouyang
Keyword(s):  
Hydrogen Bonding ◽  
Raman Spectra ◽  
Water Structure ◽  
Free Water ◽  
Isotopic Substitution ◽  
Structure Model ◽  
Single Donor ◽  
Hydrogen Bonded

The OH/OD stretch band features on Raman spectra of isotopic substitution H2O/D2O at temperatures up to 573 K are correlated with a multi-structure model that water has five dominant hydrogen bonding configurations: tetrahedral, deformed tetrahedral, single donor, single hydrogen bonded water and free water.

Coherent Anti-Stokes–Stokes Raman Cross-Correlation Spectroscopy: Asymmetric Frequency Shifts in Hydrogen-Bonded Pyridine-Water Complexes

2019 ◽  
Vol 73 (9) ◽  
pp. 1099-1106 ◽  
Author(s):  
Gombojav O. Ariunbold ◽  
Bryan Semon ◽  
Supriya Nagpal ◽  
Prakash Adhikari
Keyword(s):  
Hydrogen Bonding ◽  
Raman Spectra ◽  
Probe Pulse ◽  
Deep Understanding ◽  
Spectroscopic Technique ◽  
Correlation Spectroscopy ◽  
Label Free ◽  
Coherent Raman ◽  
Anti Stokes ◽  
Hydrogen Bonded

Hydrogen bonding is a vital molecular interaction for bio-molecular systems, yet deep understanding of its ways of creating various complexes requires extensive empirical testing. A hybrid femtosecond/picosecond coherent Raman spectroscopic technique is applied to study pyridine-water complexes. Both the coherent Stokes and anti-Stokes Raman spectra are recorded simultaneously as the concentration of water in pyridine varied. A 3 ps and 10 cm−1 narrowband probe pulse enables us to observe well-resolved Raman spectra. The hydrogen bonding between pyridine and water forms the complexes that have altered vibrational frequencies. These red and blue shifts were observed to be uneven. This asymmetry was result of the generated background nonlinear optical processes of pyridine-water complexes. This asymmetry tends to disappear as probe pulse further delayed attaining background-free coherent Raman spectra. For better visualization, spectral analyses both traditional two-dimensional correlation spectroscopy and recent second-order correlation functions defined in frequency domain are employed. Recognized as a label-free and background-free technique, the coherent Raman spectroscopy, complemented with a known high-resolution spectroscopic correlation analysis, has potential in studying the hydrogen-bonded pyridine-water complexes. These complexes are of great biological importance both due to the ubiquitous nature of hydrogen bonds and due to the close resemblance to chemical bases in macro-biomolecules.

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

scholarly journals Hydrogen Bonds: Raman Spectroscopic Study

2021 ◽  
Vol 22 (10) ◽  
pp. 5380
Author(s):  
Boris A. Kolesov
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Spectroscopic Study ◽  
Raman Spectra ◽  
Temperature Region ◽  
Vibrational Frequency ◽  
Chemical Compounds ◽  
Raman Spectroscopic ◽  
Raman Spectroscopic Study ◽  
Proton Dynamics

The work outlines general ideas on how the frequency and the intensity of proton vibrations of X–H×××Y hydrogen bonding are formed as the bond evolves from weak to maximally strong bonding. For this purpose, the Raman spectra of different chemical compounds with moderate, strong, and extremely strong hydrogen bonds were obtained in the temperature region of 5 K–300 K. The dependence of the proton vibrational frequency is schematically presented as a function of the rigidity of O-H×××O bonding. The problems of proton dynamics on tautomeric O–H···O bonds are considered. A brief description of the N–H···O and C–H···Y hydrogen bonds is given.

Raman Spectra of Solid (NH4)2CrO4 and (ND4)2CrO4 Obtained by a Rotating Cell Technique

1976 ◽  
Vol 30 (2) ◽  
pp. 187-190 ◽  
Author(s):  
Robert L. Carter ◽  
L. Kevin O'Hare
Keyword(s):  
Hydrogen Bonding ◽  
Alkali Metal ◽  
Raman Spectra ◽  
Sampling Technique ◽  
Solid Sampling ◽  
Monoclinic Structure ◽  
Ammonium Ions ◽  
Cylindrical Cell ◽  
Sample Rotation ◽  
Rotation Technique

The Raman spectra of polycrystalline (NH4)2CrO4 and (ND4)2CrO4 have been obtained by a sample rotation technique where the uncompressed solid is contained in a glass cylindrical cell. The apparatus is a commerically available sample rotator for liquids, which was modified for the described solid sampling technique. The Raman spectra of (NH4)2CrO4 and (ND4)2CrO4 are discussed in relation to their uniquely monoclinic structure, in contrast to the β-K2SO4 structure found for (NH4)2SO4 and many alkali metal chromates and sulfates. The hydrogen bonding in (NH4)2CrO4 is described, and its role in determining both the structure and the Raman spectra is discussed. The data suggest a barrier to NH4+ rotation of approximately 3.70 kcal/mol, indicating that the ammonium ions are not freely rotating on the time scale of the Raman experiment (10−13 sec).

Concomitant polymorphs of 1,3-bis(3-fluorophenyl)urea

2016 ◽  
Vol 72 (9) ◽  
pp. 692-696 ◽  
Author(s):  
Christina A. Capacci-Daniel ◽  
Jeffery A. Bertke ◽  
Shoaleh Dehghan ◽  
Rupa Hiremath-Darji ◽  
Jennifer A. Swift
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Engineering ◽  
Structural Motif ◽  
Parallel Orientation ◽  
One Dimensional ◽  
Monoclinic Form ◽  
Engineering Studies ◽  
Hydrogen Bonded

Hydrogen bonding between urea functionalities is a common structural motif employed in crystal-engineering studies. Crystallization of 1,3-bis(3-fluorophenyl)urea, C13H10F2N2O, from many solvents yielded concomitant mixtures of at least two polymorphs. In the monoclinic form, one-dimensional chains of hydrogen-bonded urea molecules align in an antiparallel orientation, as is typical of many diphenylureas. In the orthorhombic form, one-dimensional chains of hydrogen-bonded urea molecules have a parallel orientation rarely observed in symmetrically substituted diphenylureas.

HYDROGEN BONDING IN DIASTEREOISOMERIC α-β AMINOALCOHOLS: A REINVESTIGATION OF THE EPHEDRINES BY N.M.R

1960 ◽  
Vol 38 (1) ◽  
pp. 125-130 ◽  
Author(s):  
James B. Hyne
Keyword(s):  
Hydrogen Bonding ◽  
Polar Solvents ◽  
Relative Stabilities ◽  
Hydrogen Bonded

The results of an n.m.r. study of the diastereoisomeric ephedrine and ψ-ephedrine molecules in non-polar solvents are interpreted and discussed in terms of the relative stabilities of the intramolecularly hydrogen-bonded conformers.

CAN SEMIEMPIRICAL QUANTUM MODELS CALCULATE THE BINDING ENERGY OF HYDROGEN BONDING FOR BIOLOGICAL SYSTEMS?

2009 ◽  
Vol 08 (04) ◽  
pp. 691-711 ◽  
Author(s):  
FENG FENG ◽  
HUAN WANG ◽  
WEI-HAI FANG ◽  
JIAN-GUO YU
Keyword(s):  
Hydrogen Bonding ◽  
Amino Acid ◽  
Amino Acid Residue ◽  
Density Functional ◽  
Biological Systems ◽  
Binding Energies ◽  
Semiempirical Model ◽  
Hydrogen Bonded Systems ◽  
High Level ◽  
Hydrogen Bonded

A modified semiempirical model named RM1BH, which is based on RM1 parameterizations, is proposed to simulate varied biological hydrogen-bonded systems. The RM1BH is formulated by adding Gaussian functions to the core–core repulsion items in original RM1 formula to reproduce the binding energies of hydrogen bonding of experimental and high-level computational results. In the parameterizations of our new model, 35 base-pair dimers, 18 amino acid residue dimers, 14 dimers between a base and an amino acid residue, and 20 other multimers were included. The results performed with RM1BH were compared with experimental values and the benchmark density-functional (B3LYP/6-31G**/BSSE) and Möller–Plesset perturbation (MP2/6-31G**/BSSE) calculations on various biological hydrogen-bonded systems. It was demonstrated that RM1BH model outperforms the PM3 and RM1 models in the calculations of the binding energies of biological hydrogen-bonded systems by very close agreement with the values of both high-level calculations and experiments. These results provide insight into the ideas, methods, and views of semiempirical modifications to investigate the weak interactions of biological systems.

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