Novel urea/thiourea-betaine inclusion compounds consolidated by host-guest hydrogen bonds

2021 ◽  
pp. 1-11
Author(s):  
Yuan Yang ◽  
Zhiyang Lu
Keyword(s):  
Hydrogen Bonds ◽  
Inclusion Compounds

Trityl Group as an Crystal Engineering Tool for Construction of Inclusion Compounds and for Suppression of Amide NH···O═C Hydrogen Bonds

2017 ◽  
Vol 17 (5) ◽  
pp. 2560-2568 ◽  
Author(s):  
Wioletta Bendzińska-Berus ◽  
Beata Warżajtis ◽  
Jadwiga Gajewy ◽  
Marcin Kwit ◽  
Urszula Rychlewska
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Engineering ◽  
Inclusion Compounds

Structures and Photochemistry of Inclusion Compounds of 9,10-Dihydro-9,10-ethenoanthracene-11,12-bis(diphenylmethanol)

1997 ◽  
Vol 53 (2) ◽  
pp. 300-305 ◽  
Author(s):  
T. Y. Fu ◽  
J. R. Scheffer ◽  
J. Trotter
Keyword(s):  
Hydrogen Bond ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Solid State Reaction ◽  
Inclusion Compounds ◽  
Host Molecule ◽  
Molecular Rearrangement ◽  
Intermolecular Hydrogen Bonds ◽  
Solvent Molecules

Crystal structures have been determined for inclusion complexes of the host molecule 9,10-dihydro-9,10-ethenoanthracene-11,12-bis(diphenylmethanol), with acetone, ethanol and toluene as guest solvent molecules. The host molecule exhibits an intramolecular O--H...O hydrogen bond in each of the complexes, with intermolecular hydrogen bonds to the acetone and ethanol guests. Different photoproducts are obtained from solution and solid-state photolyses; the solid-state reaction involves a relatively small amount of molecular rearrangement, for which a mechanism is proposed.

N—H...S and C—H...S hydrogen bonds in two tetraalkylammonium dithiobiurea(1–) inclusion compounds

2015 ◽  
Vol 71 (4) ◽  
pp. 242-246 ◽  
Author(s):  
Hao Guo ◽  
Jinfeng Wu
Keyword(s):  
Hydrogen Bonds ◽  
Network Structure ◽  
Inclusion Compounds ◽  
Layer Structure ◽  
Three Dimensional ◽  
Two Dimensional ◽  
Host Molecule ◽  
One Dimensional ◽  
Dimensional Network ◽  
Hydrogen Bonded

Two inclusion compounds of dithiobiurea and tetrapropylammonium and tetrabutylammonium are characterized and reported, namely tetrapropylammonium carbamothioyl(carbamothioylamino)azanide, C12H28N+·C2H5N4S2−, (1), and tetrabutylammonium carbamothioyl(carbamothioylamino)azanide, C16H36N+·C2H5N4S2−, (2). The results show that in (1), the dithiobiurea anion forms a dimerviaN—H...N hydrogen bonds and the dimers are connected into wide hydrogen-bonded ribbons. The guest tetrapropylammonium cation changes its character to become the host molecule, generating pseudo-channels containing the aforementioned ribbons by C—H...S contacts, yielding the three-dimensional network structure. In comparison, in (2), the dithiobiurea anions are linkedviaN—H...S interactions, producing one-dimensional chains which pack to generate two-dimensional hydrogen-bonded layers. These layers accommodate the guest tetrabutylammonium cations, resulting in a sandwich-like layer structure with host–guest C—H...S contacts.

[Zn3(HCOO)6]: A Porous Diamond Framework Conformable to Guest Inclusion

2006 ◽  
Vol 59 (9) ◽  
pp. 617 ◽  
Author(s):  
Zheming Wang ◽  
Yanjuan Zhang ◽  
Mohamedally Kurmoo ◽  
Tao Liu ◽  
Serge Vilminot ◽  
...  
Keyword(s):  
Thermal Properties ◽  
Hydrogen Bonds ◽  
Inclusion Compounds ◽  
Wide Spectrum ◽  
Diamond Structure ◽  
N2 Adsorption ◽  
Crystal Transformation ◽  
Inclusion Process ◽  
Main Host ◽  
Weak Hydrogen Bonds

We report the syntheses, crystal structures, and the thermal properties of [Zn3(HCOO)6](CH3OH)1.5(H2O)0.5 (1parent), [Zn3(HCOO)6] (2empty), and six guest-inclusion compounds [Zn3(HCOO)6](I2) (3iodine), [Zn3(HCOO)6](C4H8O) (4THF), [Zn3(HCOO)6](C4H4O) (5furan), [Zn3(HCOO)6](C6H6) (6benzene), [Zn3(HCOO)6](CH3CN) (7acetonitrile), and [Zn3(HCOO)6]((CH3)2CO) (8acetone) as well as the H2 and N2 adsorption of 2empty. The frameworks of all the compounds are similar, and consist of Zn-centred ZnZn4 tetrahedral nodes of a distorted diamond structure. It is robust by virtue of the diamond structure and it displays permanent porosity in which the pores, occupying about 30% of the volume, can be reversibly emptied and refilled with solvents and gases without loss of crystallinity. The crystal-to-crystal transformation is assured by performing the guest-inclusion process by exposure of 2empty to the vapours of the guests following the complete desolvation of 1parent. Conformity is evidenced by the change in the lattice parameters proportional to the size of the guests. The framework is thermally stable up to 140°C at which it is transformed exothermically to a more compact form, β-Zn(HCOO)2, that is stable to 270°C. Due to the flexibility and amphiphilic nature of the pores, consisting of both C–H and O arrays at the surface, 2empty can take up a wide spectrum of both polar and non-polar guests of different size. The guests are confined in zig-zag molecular arrays within the channels where weak hydrogen bonds provide the main host–guest interaction. Except for acetonitrile, which sits in the central part of the channels, all the guests appear to line the wall of the channels.

Use of molecular overlap to predict intermolecular repulsion in N... H-O hydrogen bonds

1998 ◽  
Vol 95 (3) ◽  
pp. 525-537 ◽  
Author(s):  
I. NOBELI S. L. PRICE R. J. WHEATLEY
Keyword(s):  
Hydrogen Bonds

On symmetrical O-H-O hydrogen bonds

1964 ◽  
Vol 25 (5) ◽  
pp. 487-492 ◽  
Author(s):  
R.E. Rundle
Keyword(s):  
Hydrogen Bonds

A Crystallographic Study of Bis[S-benzyl-5-bromo-2-oxoindolin-3-ylidenemethanehydrazonthioate] Disulfide Solvated with Dimethylsulfoxide

2012 ◽  
Vol 9 (2) ◽  
pp. 87
Author(s):  
Mohd Abdul Fatah Abdul Manan ◽  
M. Ibrahim M. Tahir ◽  
Karen A. Crouse ◽  
Fiona N.-F. How ◽  
David J. Watkin
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Solvent Molecule ◽  
Site Occupancy ◽  
Unit Cell Parameters ◽  
Intermolecular Hydrogen Bonds ◽  
Triclinic Space Group ◽  
Cell Parameters ◽  
Crystallographic Study ◽  
Thiol Form

The crystal structure of the title compound has been determined. The compound crystallized in the triclinic space group P -1, Z = 2, V = 1839 .42( 18) A3 and unit cell parameters a= 11. 0460( 6) A, b = 13 .3180(7) A, c=13. 7321 (8) A, a = 80.659(3 )0, b = 69 .800(3 )0 and g = 77 .007 (2)0 with one disordered dimethylsulfoxide solvent molecule with the sulfur and oxygen atoms are distributed over two sites; S101/S102 [site occupancy factors: 0.6035/0.3965] and 0130/0131 [site occupancy factor 0.3965/0.6035]. The C22-S2 l and C 19-S20 bond distances of 1. 779(7) A and 1. 788(8) A indicate that both of the molecules are connected by the disulfide bond [S20-S21 2.055(2) A] in its thiol form. The crystal structure reveals that both of the 5-bromoisatin moieties are trans with respect to the [S21-S20 and CI 9-Nl 8] and [S20-S21 and C22-N23] bonds whereas the benzyl group from the dithiocarbazate are in the cis configuration with respect to [S21-S20 and C19-S44] and [S20-S21 and C22-S36] bonds. The crystal structure is further stabilized by intermolecular hydrogen bonds of N9-H35···O16 formed between the two molecules and N28-H281 ···O130, N28-H281 ···O131 and C4 l-H4 l l ···O 131 with the solvent molecule.

Molecular Characterization of the Surface Excess Charge Layer in Droplets

2020 ◽  
Author(s):  
Victor Kwan ◽  
Styliani Consta
Keyword(s):  
Hydrogen Bonds ◽  
Surface Charge ◽  
Droplet Size ◽  
Chloride Ions ◽  
Total Charge ◽  
Excess Charge ◽  
Surface Excess ◽  
High Concentration ◽  
Dipole Orientation ◽  
Charge Layer

<div>Charged droplets play a central role in native mass spectrometry, atmospheric aerosols and in serving as micro-reactors for accelerating chemical reactions. The surface excess charge layer in droplets has often been associated with distinct chemistry. Using molecular simulations for droplets with Na+ and Cl- ions we have found that this layer is ≈ 1.5−1.7 nm thick and depending on the droplet size it includes 33%-55% of the total number of ions. Here, we examine the effect of droplet size and nature of ions in the structure of the surface excess charge layer by using molecular dynamics. We find that in the presence of simple ions the thickness of the surface excess charge layer is invariant not only with respect to droplet size but also with respect to the nature of the simple ions and it is not sensitive to fine details of different force fields used in our simulations.</div><div> In the presence of macroions the excess surface charge layer may extend to 2.0. nm. For the same droplet size, iodide and model hydronium ions show considerably higher concentration than the sodium and chloride ions. <br></div><div>We also find that differences in the average water dipole orientation in the presence of cations and anions in this layer are reflected in the charge distributions. Within the surface charge layer, the number of hydrogen bonds reduces gradually relative to the droplet interior where the number of hydrogen bonds is on the average 2.9 for droplets of diameter < 4 nm and 3.5 for larger droplets. The decrease in the number of hydrogen bonds from the interior to the surface is less pronounced in larger droplets. In droplets with diameter < 4 nm and high concentration of ions the charge of the ions is not compensated only by the solvent polarization charge but by the total charge that also includes the other free charge. This finding shows exceptions to the commonly made assumption that the solvent compensates the charge of the ions in solvents with very high dielectric constant. The study provides molecular insight into the bi-layer droplet structure assumed in the equilibrium partitioning model of C. Enke and assesses critical assumptions of the Iribarne-Thomson model for the ion-evaporation mechanism. <br></div>

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