scholarly journals IR-Spectroscopy of Aqueous Solutions of Monoethanolamine

2021 ◽  
Vol 13 (2) ◽  
pp. 169-176
Author(s):  
Elena G. Kononova ◽  
◽  
Margarita N. Rodnikova ◽  
Irina A. Solonina ◽  
Ekaterina V. Shirokova ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Hydrogen Bonds ◽  
Aqueous Solutions ◽  
Quantum Chemical ◽  
Water System ◽  
Water Molecules ◽  
Spatial Networks ◽  
Mixed Network ◽  
System Components ◽  
Network Of Hydrogen Bonds

The monoethanolamine (MEA)-water system has been studied by IR spectroscopy and quantum-chemical calculations (DFT B3LYP). It was found that spatial networks both of water and MEA are continuously rearranging depending on the content of the system components. Water molecules are embedded into the net of MEA, and molecules of MEA into the water net, thereby forming a mixed network of hydrogen bonds.

scholarly journals SPECTRAL FEATURES AND HYDROGEN BOND STRUCTURE OF AQUEOUS SOLUTIONS OF ETHANOL

2021 ◽  
pp. 30-33
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Aqueous Solutions ◽  
Gaseous Medium ◽  
Water Molecules ◽  
Structural Reorganization ◽  
Intermolecular Hydrogen Bonds ◽  
Method Of Molecular Dynamics ◽  
Combined Use ◽  
Structure Of Aqueous Solutions

The aim of this work is develop an approach that makes it possible to study the spectral properties and structure of intermolecular hydrogen bonds in aqueous solutions of ethanol formed in systems whose existence in a gaseous medium or an isolated state is practically impossible. This approach bases on the combined use of infrared spectroscopy and molecular dynamics (MD) methods. An analysis give the structural reorganization of water molecules depending on the concentration of ethanol alcohol. It has been shown that the method of molecular dynamics with classical force fields makes it possible to explicitly take into account the molecules of the solvent and solute, and, thus, to investigate hydrogen bonds in the system and to interpret with the experimental data obtained by vibrational spectroscopy.

scholarly journals 3,3′-(Dodecane-1,12-diyl)bis(1-methylimidazolium) 5,5′-azotetrazolate heptahydrate

IUCrData ◽  
2017 ◽  
Vol 2 (9) ◽  
Author(s):  
Gerhard Laus ◽  
Klaus Wurst ◽  
Herwig Schottenberger
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Water Molecules ◽  
Compound C ◽  
Network Of Hydrogen Bonds

The title compound, C20H36N4·C2N10·7H2O, was obtained by reaction of 1-methylimidazole with 1,12-dibromododecane, followed by repeated ion metathesis (bromide → sulfate → azotetrazolate). An intricate network of hydrogen bonds is formed between anions and water molecules, leading to a layered arrangement parallel to (101).

scholarly journals (μ-Dihydrogen pyrazine-2,3,5,6-tetracarboxylato-κ6O2,N1,O6;O3,N4,O5)bis(diaqualithium) monohydrate

2014 ◽  
Vol 70 (5) ◽  
pp. m172-m172 ◽  
Author(s):  
Wojciech Starosta ◽  
Janusz Leciejewicz
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Water Molecules ◽  
Crystal Water ◽  
Rotation Axes ◽  
Trigonal Bipyramidal ◽  
Carboxylate Groups ◽  
Distorted Trigonal Bipyramidal Coordination ◽  
Network Of Hydrogen Bonds ◽  
Distorted Trigonal Bipyramidal

The structure of the title compound, [Li2(C8H2N2O8)(H2O)4]·H2O, is composed of dinuclear molecules in which the ligand bridges two symmetry-related LiIions, each coordinated also by two water O atoms, in anO,N,O′-manner. The Li and N atoms occupy special positions on twofold rotation axes, whereas a crystal water molecule is located at the intersection of three twofold rotation axes. The LiIcation shows a distorted trigonal–bipyramidal coordination. Two carboxylate groups remain protonated and form short interligand hydrogen bonds. The molecules are held together by a network of hydrogen bonds in which the coordinating and solvation water molecules act as donors and carboxylate O atoms as acceptors, forming a three-dimensional architecture.

A new manganese(II) complex with the m-aminobenzoate anion: [aqua(3-aminobenzoato-κO)bis(1,10-phenanthroline-κ2 N,N′)manganese(II)] 3-aminobenzoate 4.5-hydrate

2006 ◽  
Vol 62 (4) ◽  
pp. m857-m859 ◽  
Author(s):  
Wen-Zhi Zhang
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Title Compound ◽  
Supramolecular Structure ◽  
Three Dimensional ◽  
Carboxylate Ligand ◽  
Water Molecules ◽  
Aminobenzoic Acid ◽  
Network Of Hydrogen Bonds

In the title compound, [Mn(C12H8N2)2(C7H6NO2)(H2O)](C7H6NO2)·4.5H2O or [Mn(phen)2(L)(H2O)]L·4.5H2O, where HL is m-aminobenzoic acid and phen is 1,10-phenanthroline, the central MnII atom is six-coordinated by four N atoms from two distinct phen ligands, one O atom from a carboxylate ligand and one O atom from a water molecule. The L − ions and water molecules are linked through an extended network of hydrogen bonds to form a three-dimensional supramolecular structure.

Binding of metal ions and water molecules to nucleic acid bases: the influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds

2019 ◽  
Vol 75 (3) ◽  
pp. 301-309
Author(s):  
Jelena M. Andrić ◽  
Ivana M. Stanković ◽  
Snežana D. Zarić
Keyword(s):  
Nucleic Acid ◽  
Hydrogen Bonds ◽  
Nucleic Acids ◽  
Metal Ions ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Metal Ion ◽  
Water Molecules ◽  
Nucleic Acid Bases ◽  
Coordinated Water

The interactions of nucleic acid bases with non-coordinated and coordinated water molecules were studied by analyzing data in the Protein Data Bank (PDB) and by quantum chemical calculations. The analysis of the data in the crystal structures from the PDB indicates that hydrogen bonds involving oxygen or nitrogen atoms of nucleic acid bases and water molecules are shorter when water is bonded to a metal ion. These results are in agreement with the quantum chemical calculations on geometries and interaction energies of hydrogen bonds; the calculations on model systems show that hydrogen bonds of nucleic acid bases with water bonded to a metal ion are stronger than hydrogen bonds with non-coordinated water. These calculated values are similar to the strength of hydrogen bonds between nucleic acid bases. The results presented in this paper may be relevant to understand the role of water molecules and metal ions in the process of replication and stabilization of nucleic acids and also to understand the possible toxicity of metal ion interactions with nucleic acids.

Binary salt of a palladium(II) complex with (phosphonomethyl)phosphonic (medronic) acid comprising `handbell-like' [Pd{μ-CH2(PO3)2}]3units

2012 ◽  
Vol 68 (9) ◽  
pp. m242-m245 ◽  
Author(s):  
Artem A. Babaryk ◽  
Alexandra N. Kozachkova ◽  
Natalia V. Tsaryk ◽  
Anatolij V. Dudko ◽  
Vasily I. Pekhnyo
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Water Molecules ◽  
Dense Network ◽  
Asymmetric Unit ◽  
Neutral Complex ◽  
Solvent Water ◽  
Network Of Hydrogen Bonds ◽  
Successive Alternation

The asymmetric unit of the title compound, dipotassium bis[hexaaquanickel(II)] tris(μ2-methylenediphosphonato)tripalladium(II) hexahydrate, K2[Ni(H2O)6]2[Pd3{CH2(PO3)2}3]·6H2O, consists of half a {[Pd{CH2(PO3)2}]3}6−anion [one Pd atom (4e) and a methylene C atom (4e) occupy positions on a twofold axis] in a rare `handbell-like' arrangement, with K+and [Ni(H2O)6]2+cations to form the neutral complex, completed by three solvent water molecules. The {[Pd{CH2(PO3)2}]3}6−units exhibit close Pd...Pd separations of 3.0469 (4) Å and are packedviaintermolecular C—H...Pd hydrogen bonds. The [KO9] and [NiO6] units are assembled into sheets coplanar with (011) and stacked along the [100] direction. Within these sheets there are [K4Ni4O8] and [K2Ni2O4] loops. Successive alternation of the sheets and [Pd{CH2(PO3)2}]3units parallel to [001] produces the three-dimensional packing, which is also supported by a dense network of hydrogen bonds involving the solvent water molecules.

Addukte von Alkalimetallhexacyanoferraten mit Hexamethylentetramin: Die Kristallstrukturen von Na3[Fe(CN)6] · 2C6H12N4 · 5H20 und K3[Fe(CN)6] · 2C6H12N4 · 4H2O

1988 ◽  
Vol 43 (9) ◽  
pp. 1161-1166 ◽  
Author(s):  
Hans-Jürgen Meyer ◽  
Joachim Pickardt
Keyword(s):  
Hydrogen Bonds ◽  
Aqueous Solutions ◽  
Single Crystals ◽  
Three Dimensions ◽  
Water Molecules ◽  
Orthorhombic Space Group ◽  
Triclinic Space Group ◽  
Space Group ◽  
Sodium And Potassium ◽  
Coordination Water

Abstract By diffusion of methanolic solutions of hexamethylenetetramine into aqueous solutions of hexacyanoferrates(III) of sodium and potassium, resp., single crystals of the adducts were ob­tained. Na3[Fe(CN)6] · 2C6H12N4-5H2O, orthorhombic, space group Pca21. Z = 4, a = 14.122(4). b = 14.380(4), c = 14.381(4) Å, 3153 reflections, R = 0.044. K3[Fe(CN)6]•2C6H12N4-4H2O, triclinic, space group P1̄, Z = 4, a = 14.125(4), b = 17.808(4), c =14.116(4) Å, α = 114.14(5), β = 94.91(4), γ = 108.36(5)°. 5550 reflections, R = 0.042. Both structures may be regarded as Elpasolite-Iike arrangements of [Fe(CN)6]3- ions, C6H12N4 molecules and [M2(OH2)x]3+ units (M = Na, K; x = 5, 4), linked together unsymmetrically by M-N contacts of metal ions and nitrogen atoms with mean distances of Na-NHMT = 264 pm. Na-NCYan = 243 pm, K-NHMT = 293 pm and K-Ncyan = 290 pm. Stabilization of the crystal structures is obtained by N---H-O hydrogen bonds of coordination water molecules in three dimensions.

scholarly journals The Mixed Hydrogen Bonds Network in a Liquid System Ethylene Glycol-Monoethanolamine

2021 ◽  
Vol 13 (2) ◽  
pp. 157-168
Author(s):  
Nikolay K. Balabaev ◽  
◽  
Galina M. Agayan ◽  
Margarita N. Rodnikova ◽  
Irina A. Solonina ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Graph Theory ◽  
Hydrogen Bonds ◽  
Ethylene Glycol ◽  
Liquid System ◽  
Spatial Network ◽  
Entire Concentration Range ◽  
Mixed Network ◽  
Network Of Hydrogen Bonds ◽  
Delaunay Simplex

The mixed network of hydrogen bonds in the ethylene glycol (EG) - monoethanolamine (MEA) system is described by molecular dynamics (MD) methods, graph theory, and Delaunay simplexes at 300 K in the entire concentration range. It is shown that at low MEA concentrations, all molecules in the system are linked into a spatial network of H-bonds; at high MEA concentrations, this number is 96%. Detailed characteristics of the networks are given. The resulting picture is expanded by studying the system using the Delaunay simplex method. The calculations are compared for different charges on the atoms of the MEA molecule.

Sign in / Sign up

Export Citation Format

Share Document