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.

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.

Hydrogen-bonded molecular capsules: probing the role of water molecules in capsule formation in modified cyclotricatechylene

CrystEngComm ◽  
2017 ◽  
Vol 19 (32) ◽  
pp. 4759-4765 ◽  
Author(s):  
Giri Teja Illa ◽  
Sohan Hazra ◽  
Pardhasaradhi Satha ◽  
Chandra Shekhar Purohit
Keyword(s):  
Solid State ◽  
Water Molecules ◽  
Capsule Formation ◽  
Molecular Capsules ◽  
Pyridine Moiety ◽  
Hydrogen Bonded

Pyridine moiety-appended doubly bridged cyclotricatechylene (CTC(Py)2(OH)2) was synthesized and characterized. Solid state studies show that CTC(Py)2(OH)2 forms a capsular assembly in the presence of water but a polymeric assembly in its absence.

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 Theoretical Study of the Microhydration of 1-Chloro and 2-Chloro Ethanol as a Clue for Their Relative Propensity Toward Dehalogenation

2018 ◽  
Author(s):  
George Petsis ◽  
Zoi Salta ◽  
Agnie M. Kosmas ◽  
Oscar Ventura
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Initial Step ◽  
Water Molecules ◽  
Water Solvent ◽  
Functional Methods ◽  
Electronic Distribution ◽  
Standard Reaction ◽  
Hydrogen Bonded

<p>This work reports a computational analysis of hydrogen bonded clusters of mono-, di-, tri- and tetra hydrates of the chlorohydrins CH<sub>3</sub>CHClOH (1ClEtOH) and CH<sub>2</sub>ClCH<sub>2</sub>OH (2ClEtOH). The goal of the study is to assess the role of the water solvent into the facilitation of the initial step for dehalogenation of these compounds, a process of interest in several contexts. Molecular orbital methods (MP2), density functional methods (B3LYP, M06 and wB97X-D) and composite model chemistries (CBS-QB3, G4) were employed to investigate the structure, electronic distribution and hydrogen-bonded structure of 7 monohydrates, 6 dihydrates, 5 trihydrates and 5 tetrahydrates of both species. Standard reaction enthalpy and standard Gibbs free reaction energy were computed for all aggregates with respect to <b><i>n</i></b> independent water molecules and with respect to the dimer, trimer and tetramer of water, respectively, in order to evaluate stability and hydrogen bonding network. The influence of the water chains on the length and vibrational frequencies, especially of the C-Cl and O-H bonds, was evaluated.</p>

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.

Sequential dielectric phase transitions induced by the vibrations of water molecules in an organic–inorganic hybrid halide (N-(2-ammoniumethyl)piperazinium) CuCl5·2H2O

2017 ◽  
Vol 46 (31) ◽  
pp. 10462-10468 ◽  
Author(s):  
Zhongxia Wang ◽  
Yang Lu ◽  
Zainab Zafar ◽  
Yu-Ling Liu ◽  
Hai-Peng Chen ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Water Molecules ◽  
Hybrid Compound ◽  
Inorganic Hybrid ◽  
Dielectric Phase

An organic–inorganic hybrid compound (N-(2-ammoniumethyl)piperazinium)CuCl5·2H2O shows sequential dielectric phase transitions induced by the vibrations of water molecules.

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