Hydrogen bonding in water and ice

1968 ◽  
Vol 46 (22) ◽  
pp. 3579-3586 ◽  
Author(s):  
T. A. Ford ◽  
Michael Falk
Keyword(s):  
Hydrogen Bonding ◽  
Liquid Water ◽  
Intermolecular Potential ◽  
Absorption Bands ◽  
Different Temperatures ◽  
Stretching Vibrations

The absorption bands due to the OH and OD stretching vibrations of HDO in ice were measured between 0 and −182° and compared with the corresponding bands in liquid water. Their frequencies were correlated with the intermolecular potential energies of H2O and D2O. The distributions of the intermolecular energies in ice and in water at different temperatures were derived from the profiles of the bands.

Relationship between Hydrogen-Bonding Motifs and the 1b1 Splitting in the X-ray Emission Spectrum of Liquid Water

2021 ◽  
Vol 12 (16) ◽  
pp. 3996-4002
Author(s):  
Vinícius Wilian D. Cruzeiro ◽  
Andrew Wildman ◽  
Xiaosong Li ◽  
Francesco Paesani
Keyword(s):  
Hydrogen Bonding ◽  
Emission Spectrum ◽  
Liquid Water ◽  
X Ray

Computational analysis of the effect of [Tea][Ms] and [Tea][H2PO4] ionic liquids on the structure and stability of Aβ(17–42) amyloid fibrils

2021 ◽  
Vol 23 (11) ◽  
pp. 6695-6709
Author(s):  
D. Gobbo ◽  
A. Cavalli ◽  
P. Ballone ◽  
A. Benedetto
Keyword(s):  
Ionic Liquid ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Liquid Water ◽  
Computational Analysis ◽  
Amyloid Fibrils ◽  
Aβ Peptides ◽  
Structure And Stability ◽  
Water Solutions ◽  
Kinetics Of

Tight coordination of peptides by organic anions driven by hydrogen bonding affects the fibrillation kinetics of Aβ peptides in ionic liquid/water solutions.

Effect of Cations on Absorption Bands of First Electronic Transition of Liquid Water

2010 ◽  
Vol 114 (32) ◽  
pp. 8319-8322 ◽  
Author(s):  
Akifumi Ikehata ◽  
Motoki Mitsuoka ◽  
Yusuke Morisawa ◽  
Naomi Kariyama ◽  
Noboru Higashi ◽  
...  
Keyword(s):  
Liquid Water ◽  
Electronic Transition ◽  
Absorption Bands

Fluorescence characteristic and molecular interaction in the excited state of 1,2,3,4-tetrahydroquinoline

1984 ◽  
Vol 62 (7) ◽  
pp. 1369-1372 ◽  
Author(s):  
Kakali Chatterjee ◽  
Santanu Laha ◽  
Sankar Chakravorti ◽  
Tapan Ganguly ◽  
Sukhendu B. Banerjee
Keyword(s):  
Hydrogen Bonding ◽  
Excited State ◽  
Electron System ◽  
Reaction Scheme ◽  
Ternary Mixtures ◽  
Probable Case ◽  
Electronic Delocalization ◽  
Diffusion Controlled ◽  
Binary And Ternary Mixtures ◽  
Different Temperatures

Fluorescence spectra of 1,2,3,4-tetrahydroquinoline (THQ) in binary and ternary mixtures in nonpolar and hydrogen bonding solvents at different temperatures are investigated. A probable case of partial protonation of THQ at 300 K due to hydrogen bonding in the excited state with ethanol is reported. At 77 K, there is no significant hydrogen bonding interaction between these molecules. Interaction between the n-orbital of triethylamine (TEA) and the π-electron system of excited THQ results in the formation of a CT-type complex which causes slow quenching of the fluorescence of THQ at 300 K. This quenching is not observed at 77 K because restriction of molecular orientation at 77 K prevents the formation of such complex In pyridine, the fluorescence is strongly quenched both at room temperature and at 77 K. This has been attributed to π-electronic delocalization interaction between the fluorescer THQ and the nonfluorescing quencher pyridine. Possibility of conformational change is suggested. Rate constants associated with suitable reaction scheme for depletion of excited state are estimated. It is indicated that the quenching of fluorescence may be largely diffusion controlled.

Explosive Boiling of Water on a Hot Copper Plate: A Molecular Dynamics Simulation Study

2020 ◽  
Vol 35 ◽  
pp. 18-28
Author(s):  
Muhammad Rubayat Bin Shahadat ◽  
A.K.M.M. Morshed
Keyword(s):  
Molecular Dynamics ◽  
Water Vapor ◽  
Liquid Water ◽  
Hydrophobic Surface ◽  
Copper Plate ◽  
Dynamics Simulation ◽  
Hydrophilic Surface ◽  
Explosive Boiling ◽  
Different Temperatures ◽  
Simulation Results

Non-equilibrium molecular dynamics simulations have been employed to study the explosive boiling phenomena of water over a hot copper plate. The molecular system was comprised of three sections: solid copper wall, liquid water, and water vapor. A few layers of the liquid water were placed on the solid Cu surface. The rest of the simulation box was filled with water vapor. Initially, the water molecules were equilibrated by using Berendsen thermostat at 298 K. Then heat was given to the copper plate at different temperatures so that explosive boiling occurs. After achieving the equilibrium by performing the previous two steps, the liquid water at 298 K is suddenly dropped on the hot plate. NVE ensemble was used in the simulation and the temperature of the copper plate was controlled to different temperatures with phantom atom thermostat. Four temperatures (400K, 500K, 650 K and 1000K) were taken to study the explosive boiling. The simulation results show that, the explosive boiling temperature of water on Cu plate is 500 K temperature. At this point, the energy flux was found 1.79x108 J/m3 which is very promising with the experimental results. Moreover, if the temperature of the surface was increased the explosive boiling occurred at a faster rate. The simulation results also show that explosive boiling occurs earlier for the hydrophilic surface than hydrophobic surface as for the hydrophilic surface the water attracted the Cu plate more than the hydrophobic surface and so the amount of energy transfer is more for the hydrophilic surface.

Imogolite: a unique aluminosilicate

Clay Minerals ◽  
1969 ◽  
Vol 8 (1) ◽  
pp. 87-99 ◽  
Author(s):  
J. D. Russell ◽  
W. J. McHardy ◽  
A. R. Fraser
Keyword(s):  
Electron Diffraction ◽  
Infrared Absorption ◽  
Chain Structure ◽  
Absorption Bands ◽  
Repeat Units ◽  
Sample Orientation ◽  
Different Types ◽  
Stretching Vibrations ◽  
Diffraction Patterns ◽  
Silicate Chain

The fibrous aluminosilicate imogolite has been studied by electronoptical and infrared absorption methods. Electron diffraction patterns are interpreted in terms of repeat units of 8·4 Å parallel and 23 Å perpendicular to the fibre axis. These spacings can not be reconciled with a continuous silicate chain structure and this conclusion is supported by an Si-O vibration near 930 cm−1. A structure is postulated in which distorted chains of Al-O octahedra are cross-linked through isolated Si2O7 groups.Multiple OH stretching vibrations indicate different types of OH group in the imogolite structure. Absorption bands near 1000, 700 and 600 cm−1 are sensitive to sample orientation. This is attributed to the morphology and dimensions of the imogolite fibres.

scholarly journals Detection of ammonia on Pluto’s surface in a region of geologically recent tectonism

2019 ◽  
Vol 5 (5) ◽  
pp. eaav5731 ◽  
Author(s):  
C. M. Dalle Ore ◽  
D. P. Cruikshank ◽  
S. Protopapa ◽  
F. Scipioni ◽  
W. B. McKinnon ◽  
...  
Keyword(s):  
Liquid Water ◽  
Freezing Point ◽  
Charged Particles ◽  
Tectonic Activity ◽  
Absorption Bands ◽  
Geological Process ◽  
New Horizons ◽  
Extensional Tectonic ◽  
Ultraviolet Photons ◽  
Recent Deposition

We report the detection of ammonia (NH3) on Pluto’s surface in spectral images obtained with the New Horizons spacecraft that show absorption bands at 1.65 and 2.2 μm. The ammonia signature is spatially coincident with a region of past extensional tectonic activity (Virgil Fossae) where the presence of H2O ice is prominent. Ammonia in liquid water profoundly depresses the freezing point of the mixture. Ammoniated ices are believed to be geologically short lived when irradiated with ultraviolet photons or charged particles. Thus, the presence of NH3 on a planetary surface is indicative of a relatively recent deposition or possibly through exposure by some geological process. In the present case, the areal distribution is more suggestive of cryovolcanic emplacement, however, adding to the evidence for ongoing geological activity on Pluto and the possible presence of liquid water at depth today.

The infrared spectra of theobromine salts

1967 ◽  
Vol 45 (23) ◽  
pp. 2899-2902 ◽  
Author(s):  
Denys Cook ◽  
Zephyr R. Regnier
Keyword(s):  
Hydrogen Bond ◽  
Nitrogen Atom ◽  
Infrared Spectra ◽  
Imidazole Ring ◽  
Free Base ◽  
Absorption Bands ◽  
Out Of Plane ◽  
Stretching Vibrations ◽  
Deformation Modes ◽  
Infrared Absorption Bands

From the infrared spectra of theobromine salts it is concluded that the salts are probably arranged in hydrogen-bonded centrosymmetric pairs involving [Formula: see text] interactions. [Formula: see text] anion− hydrogen bonds are formed by protonation of the free nitrogen atom (N9) in the imidazole ring. Infrared absorption bands arising from the former hydrogen bond constantly appear near 3 000 cm−1, whereas those from the latter shift from 2 580 to 3 300 cm−1, depending on the anion. In-plane NH and N+H deformation modes give bands near 1 485 and 1 160 cm−1, respectively. Out-of-plane NH modes have been located, but precise assignments are not possible.The assignments for some other bands which show deuteration shifts are detailed, and the carbonyl stretching vibrations which increase in frequency on protonation of the free base are identified.

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