Intramolecular Interactions in the Water Molecule: The Stretch–Stretch Interaction Force Constant of Water Molecules in Hydrogen‐Bonded Systems

1970 ◽  
Vol 52 (5) ◽  
pp. 2664-2670 ◽  
Author(s):  
R. A. Fifer ◽  
J. Schiffer
Keyword(s):  
Water Molecule ◽  
Force Constant ◽  
Interaction Force ◽  
Intramolecular Interactions ◽  
Water Molecules ◽  
Hydrogen Bonded Systems ◽  
Hydrogen Bonded

scholarly journals Cyclooctanaminium hydrogen succinate monohydrate

2012 ◽  
Vol 68 (4) ◽  
pp. o1204-o1204 ◽  
Author(s):  
Sanaz Khorasani ◽  
Manuel A. Fernandes
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Ammonium Cation ◽  
Water Molecules ◽  
Hydrated Salt ◽  
A Chain ◽  
Hydrogen Bonded

In the title hydrated salt, C8H18N+·C4H5O4−·H2O, the cyclooctyl ring of the cation is disordered over two positions in a 0.833 (3):0.167 (3) ratio. The structure contains various O—H.·O and N—H...O interactions, forming a hydrogen-bonded layer of molecules perpendicular to thecaxis. In each layer, the ammonium cation hydrogen bonds to two hydrogen succinate anions and one water molecule. Each hydrogen succinate anion hydrogen bonds to neighbouring anions, forming a chain of molecules along thebaxis. In addition, each hydrogen succinate anion hydrogen bonds to two water molecules and the ammonium cation.

scholarly journals Diosgenin hemihydrate

2012 ◽  
Vol 68 (8) ◽  
pp. o2357-o2357 ◽  
Author(s):  
María-Guadalupe Hernández Linares ◽  
Sylvain Bernès ◽  
Marcos Flores-Alamo ◽  
Gabriel Guerrero-Luna ◽  
Anselmo A. Martínez-Gallegos
Keyword(s):  
Crystal Structure ◽  
Water Molecule ◽  
Dimethyl Sulfoxide ◽  
Starting Material ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
X Ray ◽  
Hydroxy Groups ◽  
Hydrogen Bonded

Diosgenin [or (22R,25R)-spirost-5-en-3β-ol] is the starting material of the Marker degradation, a cheap semi-synthesis of progesterone, which has been designated as an International Historic Chemical Landmark. Thus far, a single X-ray structure for diosgenin is known, namely its dimethyl sulfoxide solvate [Zhanget al.(2005).Acta Cryst.E61, o2324–o2325]. We have now determined the structure of the hemihydrate, C27H42O3·0.5H2O. The asymmetric unit contains two diosgenin molecules, with quite similar conformations, and one water molecule. Hydroxy groups in steroids and water molecules form O—H...O hydrogen-bondedR54(10) ring motifs. Fused edge-sharingR(10) rings form a backbone oriented along [100], which aggregates the diosgenin molecules in the crystal structure.

Role of crystallization water molecules on hydrogen-bonded structures and dielectric phase transitions in amino trimethylene phosphonic acid-based crystals

2017 ◽  
Vol 41 (12) ◽  
pp. 5142-5150 ◽  
Author(s):  
Yu-Ling Sun ◽  
Bei-Bei Zheng ◽  
Wen Zhang
Keyword(s):  
Phase Transitions ◽  
Water Molecule ◽  
Phosphonic Acid ◽  
Water Molecules ◽  
Crystallization Water Molecule ◽  
Crystallization Water ◽  
Organic Salts ◽  
Dielectric Phase ◽  
Hydrogen Bonded

Amino trimethylene phosphonic acid-based organic salts show crystallization water molecule-triggered dielectric transitions and relaxations.

More examples of the 15-crown-5...H2O—M—OH2...15-crown-5 motif, M = Al3+, Cr3+ and Pd2+

2010 ◽  
Vol 66 (2) ◽  
pp. 213-221 ◽  
Author(s):  
Maxime A. Siegler ◽  
Jacob H. Prewitt ◽  
Steven P. Kelley ◽  
Sean Parkin ◽  
John P. Selegue ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Lattice Water Molecule ◽  
Literature Survey ◽  
The Other ◽  
Water Molecules ◽  
Lattice Water ◽  
Hydrogen Bonding Pattern ◽  
Hydrogen Bonded

Five structures of co-crystals grown from aqueous solutions equimolar in 15-crown-5 (or 15C5) and [M(H2O)6](NO3) n , M = Al3+, Cr3+ and Pd2+, are reported. The hydrogen-bonding patterns in all are similar: metal complexes including the fragment trans-H2O—M—OH2 alternate with 15C5 molecules, to which they are hydrogen bonded, to form stacks. A literature survey shows that this hydrogen-bonding pattern is very common. In each of the two polymorphs of the compound [Al(H2O)6](NO3)3·15C5·4H2O there are two independent cations; one forms hydrogen bonds directly to the 15C5 molecules adjacent in the stack, while the other cation is hydrogen-bonded to two water molecules that act as spacers in the stack. These stacks are then crosslinked by hydrogen bonds formed by the three nitrate counterions and the three lattice water molecules. The hydrogen-bonded stacks in [Cr(H2O)5(NO3)](NO3)2·1.5(15C5)·H2O are discrete rather than infinite; each unit contains two Cr3+ complex cations and three 15C5 molecules. These units are again crosslinked by the uncoordinated nitrate ions and a lattice water molecule. In [Pd(H2O)2(NO3)2]·15C5 the infinite stacks are electrically neutral and are not crosslinked. In [Pd(H2O)2(NO3)2]·2(15C5)·2H2O·2HNO3 a discrete, uncharged unit containing one Pd complex and two 15C5 molecules is `capped off' at either end by a lattice water molecule and an included nitric acid molecule. In all five structures the infinite stacks or discrete units form an array that is at least approximately hexagonal.

Low-temperature FTIR spectroscopy provides evidence for protein-bound water molecules in eubacterial light-driven ion pumps

2018 ◽  
Vol 20 (5) ◽  
pp. 3165-3171 ◽  
Author(s):  
Yurika Nomura ◽  
Shota Ito ◽  
Miwako Teranishi ◽  
Hikaru Ono ◽  
Keiichi Inoue ◽  
...  
Keyword(s):  
Low Temperature ◽  
Water Molecule ◽  
Ftir Spectroscopy ◽  
Proton Pump ◽  
Bound Water ◽  
Water Molecules ◽  
Ion Pumps ◽  
Functional Determinant ◽  
Ftir Study ◽  
Hydrogen Bonded

The present FTIR study showed that eubacterial light-driven H+, Na+ and Cl− pump rhodopsins contain strongly hydrogen-bonded water molecule, the functional determinant of light-driven proton pump. This explains well the asymmetric functional conversions of light-driven ion pumps.

scholarly journals rac-[2-(Dicyclohexylphosphanyl)phenyl](phenyl)phosphinic diisopropylamide–borane hemihydrate

2013 ◽  
Vol 69 (2) ◽  
pp. o282-o283
Author(s):  
Stephen J. Evans ◽  
C. Alicia Renison ◽  
D. Bradley G. Williams ◽  
Alfred Muller
Keyword(s):  
Crystal Structure ◽  
Water Molecule ◽  
Title Compound ◽  
Water Molecules ◽  
Compound C ◽  
Graph Set ◽  
Hydrogen Bonded

In the title compound, C30H48BNOP2·0.5H2O, the water molecule is disordered about an inversion centre. Both phosphorus atoms shows distortions in their tetrahedral environments with the cyclohexyl substituents disordered over two orientations in a 0.851 (3):0.149 (3) occupancy ratio. The crystal structure is assembledviaO—H...O interactions between pairs of phosphininc amide molecules and water molecules, creating hydrogen-bonded dimers with graph-setR24(8) along [001]. Weak C—H...O interactions are also observed.

THE PROPERTIES OF PROTON CONDUCTIVITY ALONG THE HYDROGEN-BONDED MOLECULAR SYSTEMS WITH DAMPING UNDER INFLUENCES OF THERMAL PERTURBATION AND STRUCTURE NONUNIFORMITY

2011 ◽  
Vol 25 (01) ◽  
pp. 55-71 ◽  
Author(s):  
XIAO-FENG PANG ◽  
JIA-FENG YU ◽  
HONG-JUAN ZENG
Keyword(s):  
Electric Field ◽  
Force Constant ◽  
Proton Conductivity ◽  
Temperature Region ◽  
Applied Electric Field ◽  
Damping Coefficient ◽  
Thermal Perturbation ◽  
Molecular Systems ◽  
Hydrogen Bonded Systems ◽  
Hydrogen Bonded

The effects of structure nonuniformity and thermal perturbation on properties of proton conductivity in hydrogen-bonded systems with damping exposed in an externally applied electric-field have been numerically studied by fourth order Runge–Kutta method in our soliton model. The results obtained show that the proton-soliton is very robust against the structure disorder including the fluctuation of the force constant and disorder in the sequence of masses and thermal perturbation and damping effect of medium, its velocity of conductivity increases with increasing externally applied electric-field and with decreasing damping coefficient of medium, but the proton-soliton disperses at quite great fluctuations of force constant and damping coefficient. In the meantime, the proton-soliton in ice crystals is thermally stable in the region of temperature of T ≤ 273 K. From the numerical simulation, we find out that the mobility (or velocity) of proton conduction in ice is a nonmonotonic function of temperature in the temperature region of 170–273 K, i.e., it increases initially, reaches a maximum at about 191.4 K, subsequently decreases to a minimum at about 211.6 K, and then increases again. This changed rule of mobility obtained consists qualitatively with its experimental datum in ice in the same temperature region. Thus these results provide an evidence for the soliton excited in the hydrogen-bonded systems.

A sandwich strand supramolecular complex: aquachloro(nitrilotriacetato-κ2 N,O)copper(II) 18-crown-6-ether trihydrate

2006 ◽  
Vol 62 (4) ◽  
pp. m804-m806
Author(s):  
Yun-Bo Jiang ◽  
Hui-Zhong Kou ◽  
Ru-Ji Wang ◽  
Ai-Li Cui
Keyword(s):  
Crown Ether ◽  
Water Molecule ◽  
Nitrilotriacetic Acid ◽  
Supramolecular Complex ◽  
Carboxyl Groups ◽  
Mirror Plane ◽  
Water Molecules ◽  
Sandwich Type ◽  
Ether Molecule ◽  
Hydrogen Bonded

The unexpected title compound, [Cu(C6H8NO6)Cl(H2O)]·C12H24O6·3H2O, was synthesized by crystallization of a mixture containing CuCl2·2H2O, nitrilotriacetic acid (H3NTA), KOH, 18-crown-6 and GdCl3·6H2O. The complex consists of a hydrogen-bonded polymeric structure, in which discrete Cu(H2NTA)(H2O)Cl units interact via the carboxyl groups and the coordinating water molecules with the crown ether molecules. No direct metal–crown ether bond exists in the infinite sandwich-type hydrogen-bonded structure. The copper complex lies on a mirror plane, which passes through Cu and all the coordinating atoms. The crown ether molecule lies on an inversion centre. One water molecule is disordered across the mirror plane.

Study of Cut-Off Radius and Temperature Effects on Water Molecular Behavior Using Molecular Dynamics Method

2011 ◽  
Author(s):  
Masoud Darbandi ◽  
Rasoul Khaledi-Alidusti ◽  
Majid Abbaspour ◽  
Hossein Reza Abbasi ◽  
Gerry Schneider
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Temperature Effects ◽  
Intramolecular Interactions ◽  
Water Model ◽  
Water Molecules ◽  
Molecular Behavior ◽  
Water Behavior ◽  
Dynamics Simulations

Water molecules are one of the important molecules in nanofluidics. Its structure and its behavior can change with Temperature and cut-off distance parameters. In this study temperature and cut-off distance effects on the nano-scale water molecules behavior are investigated by molecular dynamics simulations. Many water molecular models have been developed in order to help discover the structure of water molecules. In this study, the flexible three centered (TIP3P-C) water potential is used to model the inter- and intramolecular interactions of the water molecules. In this simulation, we have been studied 512 water molecules with periodic boundary conditions and in a simulation box with 25 angstrom dimensions, which gives water density about 0.99 g/cm3. To examine of accuracy of TIP3P-C model, Radial distribution function of remarkable water model has been compared with experimental data. In this paper, to study temperature effect on water behavior, mentioned system with 300, 450 and 600 K have been considered and compared. The results have showed that with decreasing temperature, the tetrahedrality of the distribution of the water molecules around the central water molecule is enhanced, and the hydrogen bonds become more linear. It is found that as the temperature rises, kinetic energy rises too, and it makes that the average number of hydrogen bonds per water molecule decrease. In addition to temperature effects, cut-off radius parameter effects have been considered too, and four different cut-off radiuses 7.5, 9.0, 10.5, and 12.0 angstrom have been studied.

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