scholarly journals Bis(2-aminoethanol)cadmium(II) Tetracyanonickelate(II)-Pyrrole (1/1) and 2-Aminoethanolcadmium(II) Tetracyanonickelate(II)-Benzene (1/2). Variation of Metal Complex Host Structure with the Size of Aromatic Guest Molecule

1983 ◽  
Vol 56 (11) ◽  
pp. 3246-3252 ◽  
Author(s):  
Shin-ichi Nishikiori ◽  
Toschitake Iwamoto
Keyword(s):  
Metal Complex ◽  
Guest Molecule ◽  
Aromatic Guest ◽  
Host Structure

Selective Effect of Guest Molecule Length and Hydrogen Bonding on the Supramolecular Host Structure

2005 ◽  
Vol 109 (47) ◽  
pp. 22296-22300 ◽  
Author(s):  
Dongxia Wu ◽  
Ke Deng ◽  
Qingdao Zeng ◽  
Chen Wang
Keyword(s):  
Hydrogen Bonding ◽  
Guest Molecule ◽  
Selective Effect ◽  
Host Structure

scholarly journals An atomistic view on liquid phase adsorption

2021 ◽  
Author(s):  
Hamzeh Kraus ◽  
Niels Hansen
Keyword(s):  
Liquid Phase ◽  
Adsorption Isotherms ◽  
Guest Molecule ◽  
Md Simulations ◽  
Empirical Models ◽  
Silica Support ◽  
Free Energies ◽  
Liquid Phase Adsorption ◽  
Molecular Interpretation ◽  
Aromatic Guest

Abstract The effect of immobilized β-cyclodextrin (bCD) molecules inside a mesoporous silica support on the uptake of benzene and p-nitrophenol from aqueous solution was investigated using all-atom molecular dynamics (MD) simulations. The calculated adsorption isotherms are discussed with respect to the free energies of binding for a 1:1 complex of bCD and the aromatic guest molecule. The adsorption capacity of the bCDcontaining material significantly exceeds the amount corresponding to a 1:1 binding scenario, in agreement with experimental observations for benzene adsorption. The demonstrated feasibility of classical all-atom MD simulations to calculate liquid phase adsorption isotherms paves the way to a molecular interpretation of experimental data that are too complex to be described by empirical models.

scholarly journals Impact of the Confinement on the Intra-Cage Dynamics of Molecular Hydrogen in Clathrate Hydrates

2016 ◽  
Vol 879 ◽  
pp. 1294-1299
Author(s):  
Margarita Russina ◽  
Evout Kemner ◽  
Ferenc Mezei
Keyword(s):  
Time Scale ◽  
Guest Molecule ◽  
Ambient Pressure ◽  
Jump Diffusion ◽  
Clathrate Hydrates ◽  
Dynamic Heterogeneity ◽  
Temperature Dependent ◽  
Neutron Spectrometer ◽  
Hydrogen Molecules ◽  
Host Structure

We have studied the diffusive mobility of hydrogen molecules confined in different size cages in clathrate hydrates. In clathrate hydrate H2 molecules are effectively stored by confinement in two different size cages of the nanoporous host structure with accessible volumes of about 0.50 and 0.67 nm diameters, respectively. For the processes of sorption and desorption of the stored hydrogen the diffusive mobility of the molecules plays a fundamental role. In the present study we have focused on the dynamics of the H2 molecules inside the cages as one aspect of global guest molecule mobility across the crystalline host structure. We have found that for the two cage sizes different in diameter by only 34 % and in volume by about a factor of 2.4, the dimension can modify the diffusive mobility of confined hydrogen in both directions, i.e. reducing and surprisingly enhancing mobility compared to the bulk at the same temperature. In the smaller cages of clathrate hydrates hydrogen molecules are localized in the center of the cages even at temperatures >100 K. Confinement in the large cages leads to the onset already at T=10 K of jump diffusion between sorption sites separated from each other by about 2.9 Å at the 4 corners of a tetrahedron. At this temperature bulk hydrogen is frozen at ambient pressure and shows no molecular mobility on the same time scale. A particular feature of this diffusive mobility is the pronounced dynamic heterogeneity: only a temperature dependent fraction of the H2 molecules was found mobile on the time scale covered by the neutron spectrometer used. The differences in microscopic dynamics inside the cages of two different sizes can help to explain the differences in the parameters of macroscopic mobility: trapping of hydrogen molecules in smaller pores matching the molecule size can to play a role in the higher desorption temperature for the small cages.

Clathrates of tetracyanonickelates containing 1,4-dioxane

1987 ◽  
Vol 52 (12) ◽  
pp. 2890-2899 ◽  
Author(s):  
Mária Reháková ◽  
Anna Sopková
Keyword(s):  
Guest Molecule ◽  
Solid Product ◽  
Gc Analysis ◽  
Preparation Conditions ◽  
Direct Addition ◽  
Similar Product ◽  
Host Structure ◽  
Tetracyano Complexes

It was found after study of modifications of tetracyano complexes with 1,4-dioxane that a similar product is formed also by direct addition of 1,4-dioxane to a solution of [Ni(NH3)m][Ni(CN)4] or to solid NiNi(CN)4.nH2O; and 1,4-dioxane is initially bonded as a guest molecule and then as a ligand. The amount of guest component or ligand in the compounds Ni(NH3)m(C4H8O2)aNi(CN)4.(y-a)C4H8O2.nH2O and Ni(C4H8O2)aNi(CN)4.(n-a)C4H8O2 depends on the preparation conditions and on the conditions of storage of the solid product after isolation. The results of TA, IR, and GC analysis confirmed the presence of 1,4-dioxane bonded as a guest component and also 1,4-dioxane entering the host structure as a ligand.

scholarly journals The Analogs of Hofmann Type Clathrate Formed between Diammine-or Diaminemetal(II) Tetracyanometallate(II) Host and Aromatic Guest Molecule

1978 ◽  
Vol 51 (2) ◽  
pp. 488-491 ◽  
Author(s):  
Toschitake Iwamoto ◽  
Mamoru Kiyoki ◽  
Yutaka Ohtsu ◽  
Yasuko Takeshige-Kato
Keyword(s):  
Guest Molecule ◽  
Aromatic Guest

Thermoanalytical investigation of the guest-release process in aromatic-guest clathrates of three-dimensional metal complex hosts

1991 ◽  
Vol 10 (1) ◽  
pp. 29-37 ◽  
Author(s):  
Takafumi Kitazawa ◽  
Yoriko Mizushima ◽  
Junko Shiraha ◽  
Ryoko Taguchi ◽  
Akemi Katoh ◽  
...  
Keyword(s):  
Metal Complex ◽  
Three Dimensional ◽  
Release Process ◽  
Aromatic Guest
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