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.

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 Metallkomplexe mit Guanidinderivaten als Liganden: Kristallstrukturen von [Zn(cnge)2(SCN)2] · 2H2O und Zn(eoge)Br2 (enge = Cyanoguanidin; eoge = 1-Ethoxyiminomethylguanidin) / Metal Complexes with Guanidine Derivatives as Ligands: Crystal Structures of [Zn(cnge)2(SCN)2]·2H2O und Zn(eoge)Br2 (cnge = Cyanoguanidine; eoge = 1-Ethoxyim inom ethylguanidine)

1996 ◽  
Vol 51 (10) ◽  
pp. 1469-1472 ◽  
Author(s):  
Joachim Pickardt ◽  
Britta Kühn
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Bonds ◽  
Metal Complexes ◽  
Crystal Structures ◽  
Water Molecules ◽  
Monoclinic Space Group ◽  
Intermolecular Hydrogen Bonds ◽  
Crystal Water ◽  
Space Group ◽  
Guanidine Derivatives

Crystals of |Zn(cnge)2(SCN)2]-2H2O (1) were obtained by evaporation of an aqueous solution of Z n(SO4)·7H2O , KSCN, and cyanoguanidine. Crystals of Zn(eoge)Br2 (2) were obtained by reaction of ZnBr2 and cyanoguanidine in ethanol/water. Both compounds are monoclinic, space group C2/c, 1: Z = 4, a = 1919.6(7), b = 467.3(2), c = 1838.5(6) pm, β = 112.99(3)°, 2: Z = 8, a = 1799.5(6), b = 878.7(2), c = 1367.2(5) pm, β = 101.52(3)°. In 1 each Zn is bonded to two cyanoguanidine molecules and via the N atoms to two NCS groups. Intermolecular hydrogen bonds lead to chains along the a-axis, and these chains are again connected via hydrogen bonds to the two crystal water molecules. In the course of the formation of 2, the cyanoguanidine reacted with the ethanol to form 1-ethoxyiminomethylguanidine. This ligand forms chelate rings with the Zn atoms, which are tetrahedrally coordinated by the two imino N atoms of the ligand and by two bromine atoms.

Ornidazole hemihydrate

2007 ◽  
Vol 63 (11) ◽  
pp. o4204-o4204 ◽  
Author(s):  
Liping Deng ◽  
Wei Wang ◽  
Jianguo Lv
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Intermolecular Hydrogen Bonds ◽  
Compound C ◽  
Independent Molecules

The asymmetric unit of the racemic title compound, C7H10ClN3O3·0.5H2O, has two independent molecules of ornidazole. The crystal structure is formed via intermolecular hydrogen bonds involving the water molecules.

scholarly journals Crystal structure ofcatena-poly[[[triaquastrontium]-di-μ2-glycinato] dibromide]

2015 ◽  
Vol 71 (7) ◽  
pp. 875-878 ◽  
Author(s):  
Palanisamy Revathi ◽  
Thangavelu Balakrishnan ◽  
Kandasamy Ramamurthi ◽  
Subbiah Thamotharan
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Alkaline Earth ◽  
Three Dimensional ◽  
Water Molecules ◽  
Intermolecular Hydrogen Bonds ◽  
Rotation Axes ◽  
Hydrogen Bonding Interactions ◽  
Carboxylate Groups ◽  
Glycine Molecule

In the title coordination polymer, {[Sr(C2H5NO2)2(H2O)3]Br2}n, the Sr2+ion and one of the water molecules are located on twofold rotation axes. The alkaline earth ion is nine-coordinated by three water O atoms and six O atoms of the carboxylate groups of four glycine ligands, two in a chelating mode and two in a monodentate mode. The glycine molecule exists in a zwitterionic form and bridges the cations into chains parallel to [001]. The Br−counter-anions are located between the chains. Intermolecular hydrogen bonds are formed between the amino and carboxylate groups of neighbouring glycine ligands, generating a head-to-tail sequence. Adjacent head-to-tail sequences are further interconnected by intermolecular N—H...Br hydrogen-bonding interactions into sheets parallel to (100). O—H...Br and O—H...O hydrogen bonds involving the coordinating water molecules are also present, consolidating the three-dimensional hydrogen-bonding network.

Hydrogen bonding in polyamino-polyalcohols: a monohydrated cocrystal of 1,3-diamino-5-azaniumyl-1,3,5-trideoxy-cis-inositol iodide and 1,3,5-triamino-1,3,5-trideoxy-cis-inositol

2014 ◽  
Vol 70 (4) ◽  
pp. 396-399 ◽  
Author(s):  
Christian Neis ◽  
Kaspar Hegetschweiler
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Structural Motif ◽  
Water Molecules ◽  
Intermolecular Hydrogen Bonds ◽  
Solvent Water ◽  
Entire Structure ◽  
Dimensional Network

In the title monohydrated cocrystal, namely 1,3-diamino-5-azaniumyl-1,3,5-trideoxy-cis-inositol iodide–1,3,5-triamino-1,3,5-trideoxy-cis-inositol–water (1/1/1), C6H16N3O3+·I−·C6H15N3O3·H2O, the neutral 1,3,5-triamino-1,3,5-trideoxy-cis-inositol (taci) molecule and the monoprotonated 1,3-diamino-5-azaniumyl-1,3,5-trideoxy-cis-inositol cation (Htaci+) both adopt a chair conformation, with the three O atoms in axial and the three N atoms in equatorial positions. The cation, but not the neutral taci unit, exhibits intramolecular O—H...O hydrogen bonding. The entire structure is stabilized by a complex three-dimensional network of intermolecular hydrogen bonds. The neutral taci entities and the Htaci+cations are each aligned into chains along [001]. In these chains, two O—H...N interactions generate a ten-membered ring as the predominant structural motif. The rings consist of vicinal 2-amino-1-hydroxyethylene units of neighbouring molecules, which are pairedviacentres of inversion. The chains are interconnected into undulating layers parallel to theacplane, and the layers are further held together by O—H...N hydrogen bonds and additional interactions with the iodide counter-anions and solvent water molecules.

Orthoamide und Iminiumsalze, LXX [1]. Zur Fixierung vonKohlendioxid mit organischen Basen (Teil 1) – Reaktionen von Diaminen mit Kohlendioxid / Orthoamides and Iminium Salts, LXX [1]. Capturing of Carbon Dioxide with Organic Bases (Part 1) – Reactions of Diamines with Carbon Dioxide

2011 ◽  
Vol 66 (2) ◽  
pp. 164-176
Author(s):  
Ioannis Tiritiris ◽  
Willi Kantlehner
Keyword(s):  
Carbon Dioxide ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Three Dimensional ◽  
Water Molecules ◽  
Intermolecular Hydrogen Bonds ◽  
Crystal Water ◽  
Organic Bases ◽  
Dimensional Network ◽  
Carbamate Group

The alkylammonium alkylcarbamates 2, 4a,b, 14 were prepared from the amines 1, 3a,b, 13 and CO2. The crystal structures of 2 and 4b show carbamate anions, which are connected by N-H···O hydrogen bonds to form centrosymmetric dimers. The zwitterionic carbamates 7a,b, 8a,b and 11 are formed in the reactions of the diamines 6a,b and 10 with CO2. The crystal structures of 7a and 8b show strong intermolecular hydrogen bonds involving water molecules, the ammonium and the carbamate groups. In these compounds the molecules are interconnected in an extended two- or three-dimensional network. Due to the absence of crystal water molecules, the structure of 11 contains intermolecular hydrogen bonds involving the ammonium and the carbamate group in double-stranded chains. The diamines 17a,b react with CO2 to give the zwitterionic carbamates 18a,b.

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