Journal of Structural Chemistry 

About: Journal of Structural Chemistry is an academic journal published by Springer Science+Business Media. The journal publishes majorly in the area(s): Crystal structure & Molecule. It has an ISSN identifier of 0022-4766. Over the lifetime, 11771 publications have been published receiving 33796 citations. The journal is also known as: Zhurnal strukturnoĭ khimii.

Clathrate formation in water-noble gas (Hydrogen) systems at high pressures

Abstract: Phase equilibria in helium-water, neon-water, and hxdrogen-water svstems were studied at pressures up to 15 kbar. The results are compared with the data for the previously investigated water systems with argon, crypton, and xenon. It is concluded that classical polyhedral clathrate hydrates are formed in all the systems, the stability of the hydrates diminishing from xenon to neon. In all the systems, except the xenon system, the hydrates are based on the crystalline framework of ice II. Their formation demands high pressures; the larger the guest molecule, the higher the pressure required. The xenon molecule seems to be too large to fit the cage of the ice II framework; therefore, the xenon hydrate CS-I remains stable up to at least 15 kbar.

Clathrate polyhydrates of peralkylonium salts and their analogs

Abstract: The structure, stoichiometry, and stability of the polyhydrates of tetraalkylammonium (tetraalkylphosphonium) salts and trialkylamine (trialkylphosphine, trialkylarsine) oxides are discussed in relation to the size and configuration of the hydrophobic part of the guest molecule and its ability to undergo hydrophilic interaction with the framework. A comparative analysis of their structures and characteristics with those of the ideal gas hydrates is given. The stability of the hydrates of the various structures under pressure is discussed. It is shown that the reactivity in the systems is determined largely by the size and shape of the guest molecules (ions) and by the ability of the water to construct frameworks with appropriate cavities and by their relative positions.

Clathrate Hydrates of Tetrabutylammonium and Tetraisoamylammonium Halides

Abstract: Clathrate formation was considered for two series of systems: (C4H9)4NG–H2O and i‐C5H11)4NG–H2O G = F-, Cl-, Br-, I-). Clathrate hydrates of tetraisoamylammonium halides were shown to melt at higher temperatures than those of the butyl series. In passing from fluoride to bromide, the stability of compounds of the butyl series falls significantly and tetrabutylammonium iodide does not produce polyhydrates. In the isoamyl series, the melting points of polyhydrates vary insignificantly for different halides. In addition, the highest melting hydrate of tetraisoamylammonium bromide melts at a slightly higher temperature than chloride hydrates, indicating not only a hydrophilic effect of the anion on clathrate formation.

C-F...π, F...H, and F...F intermolecular interactions and F-aggregation: Role in crystal engineering of fluoroorganic compounds

Abstract: Systematization of the available literature data on C-F...π, F...H, and F...F interactions, namely, statistical studies of the geometry of the corresponding contacts were carried out using the Cambridge Structural Database (CSD) and theoretical quantum-chemical estimations of their energies. The most typical supramolecular motifs (finite or infinite) involving the F atom were revealed based on recent X-ray studies of a few dozens of fluoroarenes carried out at the Novosibirsk Institute of Organic Chemistry. Our recent data were summarized. To assess the role of the above interactions, we used topological analysis of electron density distribution in terms of Bader’s QTAIM theory. Our DFT/PBE/3z quantum-chemical calculations of the interaction energies of molecular pairs in diazafluorene crystals formed by C-F...π, C-F...H, and F...F nonvalent short contacts are presented.