Hydrogen bonding and dominant conformations of hydrated sugar analogue complexes using tetrahydrofurfuryl alcohol as the model sugar molecule

2018 ◽  
Vol 20 (10) ◽  
pp. 7351-7360 ◽  
Author(s):  
Shan Jin ◽  
Yongjun Hu ◽  
Pengchao Wang ◽  
Huaqi Zhan ◽  
Qiao Lu ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Gas Phase ◽  
Water Molecules ◽  
Conformational Landscape ◽  
Hydrogen Bond Donors

Water molecules, which serve as both hydrogen bond donors and acceptors, have been found to influence the conformational landscape of gas-phase phenyl-β-d-glucopyranoside.

Diaquasulfato(2,4,6-tri-2-pyridyl-1,3,5-triazine)nickel(II) dihydrate

2006 ◽  
Vol 62 (5) ◽  
pp. m986-m988 ◽  
Author(s):  
Maria Enriqueta Díaz de Vivar ◽  
Sergio Baggio ◽  
Ricardo Baggio
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Water Molecules ◽  
Additional Water ◽  
Bonding Scheme ◽  
Hydrogen Bond Donors

The title compound, [Ni(SO4)(C18H12N6)(H2O)2]·2H2O, is isostructural with the zinc and cobalt analogues already reported in the literature. The compound is monomeric, with an octahedral Ni centre coordinated by a tridentate 2,4,6-tri-2-pyridyl-1,3,5-triazine ligand, two water molecules and a monodentate sulfate ligand. The presence of two additional water molecules of crystallization leads to a total of eight hydrogen-bond donors, from which a very complex hydrogen-bonding scheme is built up.

scholarly journals Pentaaqua(1H-benzimidazole-5,6-dicarboxylato-κN3)cobalt(II) pentahydrate

2009 ◽  
Vol 65 (6) ◽  
pp. m702-m702 ◽  
Author(s):  
Wen-Dong Song ◽  
Hao Wang ◽  
Shi-Jie Li ◽  
Pei-Wen Qin ◽  
Shi-Wei Hu
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Organic Ligand ◽  
Octahedral Geometry ◽  
Mononuclear Complex ◽  
Distorted Octahedral Geometry ◽  
Water Molecules ◽  
Supramolecular Network ◽  
Hydrogen Bonding Interactions ◽  
Distorted Octahedral

In the title mononuclear complex, [Co(C9H4N2O4)(H2O)5]·5H2O, the CoIIatom exhibits a distorted octahedral geometry involving an N atom of a 1H-benzimidazole-5,6-dicarboxylate ligand and five water O atoms. A supramolecular network is generated through intermolecular O—H...O hydrogen-bonding interactions involving the coordinated and uncoordinated water molecules and the carboxyl O atoms of the organic ligand. An intermolecular N—H...O hydrogen bond is also observed.

scholarly journals Crystal structure and hydrogen bonding in the water-stabilized proton-transfer salt brucinium 4-aminophenylarsonate tetrahydrate

2016 ◽  
Vol 72 (5) ◽  
pp. 751-755 ◽  
Author(s):  
Graham Smith ◽  
Urs D. Wermuth
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Network Structure ◽  
Three Dimensional ◽  
Water Molecules ◽  
Arsanilic Acid ◽  
Dimensional Network

In the structure of the brucinium salt of 4-aminophenylarsonic acid (p-arsanilic acid), systematically 2,3-dimethoxy-10-oxostrychnidinium 4-aminophenylarsonate tetrahydrate, (C23H27N2O4)[As(C6H7N)O2(OH)]·4H2O, the brucinium cations form the characteristic undulating and overlapping head-to-tail layered brucine substructures packed along [010]. The arsanilate anions and the water molecules of solvation are accommodated between the layers and are linked to them through a primary cation N—H...O(anion) hydrogen bond, as well as through water O—H...O hydrogen bonds to brucinium and arsanilate ions as well as bridging water O-atom acceptors, giving an overall three-dimensional network structure.

Channel- and layer-type anionic host structures in inclusion compounds of urea, tetraalkylammonium terephthalate/trimesate and water

2000 ◽  
Vol 56 (1) ◽  
pp. 142-154 ◽  
Author(s):  
Feng Xue ◽  
Thomas C. W. Mak
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Three Dimensional ◽  
Directed Assembly ◽  
Water Molecules ◽  
Triclinic Space Group ◽  
Dimensional Network ◽  
Graph Set ◽  
Host Lattices ◽  
Hydrogen Bonded

New crystalline adducts of tetraalkylammonium terephthalate/trimesate with urea and water molecules result from hydrogen-bond directed assembly of complementary acceptors and donors, and the anionic host lattices are described using the graph-set notation to identify distinct hydrogen-bonding motifs and patterns. Tetra-n-butylammonium terephthalate–urea–water (1/6/2), C46H104N14O12 (1), triclinic, space group P1¯, a = 8.390 (2), b = 9.894 (2), c = 18.908 (3) Å, α = 105.06 (2), β = 94.91 (1), γ = 93.82 (2)°, Z = 1, is composed of hydrogen-bonded terephthalate–urea layers, which are intersected by urea layers to generate a three-dimensional network containing large channels for accommodation of the cations. Tetraethylammonium terephthalate–urea–water (1/1/5), C25H58N4O10 (2), triclinic, P1¯, a = 9.432 (1), b = 12.601 (1), c = 14.804 (1) Å, α = 79.98 (1), β = 79.20 (1), γ = 84.18 (1)°, Z = 2, has cations sandwiched between hydrogen-bonded anionic layers. Tetraethylammonium trimesate–urea–water (1/2/7.5), C35H86N7O15.5 (3), triclinic, P1¯, a = 13.250 (1), b = 14.034 (1), c = 15.260 (1) Å, α = 72.46 (1), β = 78.32 (1), γ = 66.95 (1)°, Z = 2, manifests a layer-type structure analogous to that of (2). Tetra-n-propylammonium hydrogen trimesate–urea–water (1/2/5), C35H78N6O13 (4), orthorhombic, Pna21, a = 16.467 (3), b = 33.109 (6), c = 8.344 (1) Å, Z = 4, features hydrogen trimesate helices in a three-dimensional host architecture containing nanoscale channels each filled by a double column of cations.

Insights into the C–H⋯F–C hydrogen bond by Cambridge Structural Database analyses and computational studies

RSC Advances ◽  
2015 ◽  
Vol 5 (34) ◽  
pp. 26932-26940 ◽  
Author(s):  
Sagarika Dev ◽  
Sudeep Maheshwari ◽  
Angshuman Roy Choudhury
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Ab Initio ◽  
Gas Phase ◽  
Cambridge Structural Database ◽  
Computational Studies ◽  
Structural Database

C–H⋯F–C hydrogen bonding is analysed among fluorinated ethenes using ab initio calculations in the gas phase to understand the nature, strength and directionality of these interactions.

Cocrystals of pyrazine and benzene polycarboxylic acids

2018 ◽  
Vol 74 (11) ◽  
pp. 1420-1426
Author(s):  
Grzegorz Dutkiewicz ◽  
Edward Dutkiewicz ◽  
Maciej Kubicki
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Tricarboxylic Acid ◽  
Hirshfeld Surface ◽  
Water Molecules ◽  
Tetracarboxylic Acid ◽  
Aromatic Rings ◽  
Carboxylic Acid Groups ◽  
Polycarboxylic Acids ◽  
Acid And Base

The crystal structures of four cocrystals of pyrazine with benzene polycarboxylic acids were determined, namely pyrazine–phthalic (benzene-1,2-dicarboxylic) acid (1/1), C4H4N2·C8H6O4 (1), pyrazine–hemimellitic (benzene-1,2,3-tricarboxylic) acid (1/1), C4H4N2·C9H6O6 (2), pyrazine–hemimellitic acid–water (1/2/2), C4H4N2·2C9H6O6·2H2O (2a), and pyrazine–pyromellitic (benzene-1,2,4,5-tetracarboxylic) acid (3/1), 3C4H4N2·C10H6O8 (3). In all cases, infinite chains of alternating acid and base molecules, bonded by O—H...N hydrogen bonds, are formed. However, the details of the supramolecular structures are different. The additional carboxylic acid groups in the tri- and tetracarboxylic acids participate in hydrogen bonding with neighbouring acid molecules (in 2), water molecules, which makes the structure more complicated (in 2a), or with additional pyrazine molecules (in 3). π–π interactions between aromatic rings help organize the crystal architectures in all cases except for hydrate 2a. In that case, the hydrogen-bond-enriched structure enforces a disposition of the rings in which no stacking is observed. The Hirshfeld surface analysis allows better visualization of the differences between the structures by fingerprint plots in particular.

Stabilization of synthetic heme-superoxo complexes by hydrogen bonding: a still on-going quest

2018 ◽  
Vol 42 (10) ◽  
pp. 7516-7521 ◽  
Author(s):  
Bernard Boitrel ◽  
Stéphane Le Gac
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Fine Tuning ◽  
Apical Position ◽  
Coordination Site ◽  
Hydrogen Bond Donors

The design of various types of synthetic heme models has allowed the fine tuning of the location of hydrogen bond donors around the ferrous coordination site. Through the years, it has migrated from a lateral to a quasi-apical position. Still, the unambiguous existence of an actual H-bond with the dioxygen adduct remains to be established.

scholarly journals A co-crystal of nonahydrated disodium(II) with mixed anions fromm-chlorobenzoic acid and furosemide

2015 ◽  
Vol 71 (10) ◽  
pp. 1266-1269
Author(s):  
Bianca King London ◽  
Michelle O. Fletcher Claville ◽  
Sainath Babu ◽  
Frank R. Fronczek ◽  
Rao M. Uppu
Keyword(s):  
Hydrogen Bond ◽  
Intramolecular Hydrogen Bond ◽  
Water Molecules ◽  
Water Bridge ◽  
Chlorobenzoic Acid ◽  
Sodium Cations ◽  
Large Rings ◽  
Intramolecular Hydrogen ◽  
Cl Atom ◽  
Hydrogen Bond Donors

In the title compound, [Na2(H2O)9](C7H4ClO2)(C12H10ClN2O5S) {systematic name:catena-poly[[[triaquasodium(I)]-di-μ-aqua-[triaquasodium(I)]-μ-aqua] 3-chlorobenzoate 4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoate]}, both the originalm-chlorobenzoic acid and furosemide exist with deprotonated carboxylates, and the sodium cations and water molecules exist in chains with stoichiometry [Na2(OH2)9]2+that propagate in the [-110] direction. Each of the two independent Na+ions is coordinated by three monodentate water molecules, two double-water bridges, and one single-water bridge. There is considerable cross-linking between the [Na2(OH2)9]2+chains and to furosemide sulfonamide and carboxylate by intermolecular O—H...O hydrogen bonds. All hydrogen-bond donors participate in a complex two-dimensional array parallel to theabplane. The furosemide NH group donates an intramolecular hydrogen bond to the carboxylate group, and the furosemide NH2group donates an intramolecular hydrogen bond to the Cl atom and an intermolecular one to them-chlorobenzoate O atom. The plethora of hydrogen-bond donors on the cation/water chain leads to many large rings, up to graph setR44(24), involving two chains and two furosemide anions. The chlorobenzoate is involved in only oneR22(8) ring, with two water moleculescis-coordinated to Na. The furan O atom is not hydrogen bonded.

L-Leucylglycine 0.67-hydrate and [(4S)-2,2-dimethyl-4-(2-methylpropyl)-5-oxoimidazolidin-3-ium-1-yl]acetate

2012 ◽  
Vol 68 (12) ◽  
pp. o498-o501 ◽  
Author(s):  
Tamiko Kiyotani ◽  
Yoko Sugawara
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Carbonyl Group ◽  
Water Molecules ◽  
Hydrogen Bond Network ◽  
Amino Groups ◽  
Unit Cell Parameters ◽  
Cell Parameters ◽  
Bond Network

Crystals of L-leucylglycine (L-Leu–Gly) 0.67-hydrate, C8H16N2O3·0.67H2O, (I), were obtained from an aqueous solution. There are three symmetrically independent dipeptide zwitterionic molecules in (I) and they are parallel to one another. The hydrogen-bond network composed of carboxylate and amino groups and water molecules extends parallel to theabplane. Hydrophilic regions composed of main chains and hydrophobic regions composed of the isobutyl groups of the leucyl residues are aligned alternately along thecaxis. An imidazolidinone derivative was obtained from L-Leu–Gly and acetone,viz.[(4S)-2,2-dimethyl-4-(2-methylpropyl)-5-oxoimidazolidin-3-ium-1-yl]acetate, C11H20N2O3, (II), and was crystallized from a methanol–acetone solution of L-Leu–Gly. The unit-cell parameters coincide with those reported previously for L-Leu–Gly dihydrate revealing that the previously reported values should be assigned to the structure of (II). One of the imidazolidine N atoms is protonated and the ring is nearly planar, except for the protonated N atom. Protonated N atoms and deprotonated carboxy groups of neighbouring molecules form hydrogen-bonded chains. The ring carbonyl group is not involved in hydrogen bonding.

Sign in / Sign up

Export Citation Format

Share Document