Parallel-stacked aromatic molecules in hydrogen-bonded inorganic frameworks

By precisely constructing molecules and assembling these into well-defined supramolecular structures, novel physical properties and functionalities can be realized, and new areas of the chemical space can be accessed. In both materials science and biology, a deeper understanding of the properties and exploitation of the reversible character of weak bonds and interactions, such as hydrogen bonds and π–π interactions, is anticipated to lead to the development of materials with novel properties and functionalities. We apply the hydrogen-bonded organic frameworks (HOFs) strategy to inorganic materials science using the cubic octamer of orthosilicic acid, [Si8O12][OH]8, as a building block, and find that various types of hydrogen-bonded inorganic frameworks (HIFs). We succeed in parallel π-stacking pure benzene, thiophene, selenophene, p-benzoquinone, thiophene·p-benzoquinone, and benzene·p-benzoquinone polymers infinitely. These polymers interact via their π-systems by taking advantage of the flexible pores of the three-dimensional nano-honeycomb HIFs, which consist of periodic wide and narrow segments.

A co-crystal between benzene and ethane: a potential evaporite material for Saturn's moon Titan

Using synchrotron X-ray powder diffraction, the structure of a co-crystal between benzene and ethane formedin situat cryogenic conditions has been determined, and validated using dispersion-corrected density functional theory calculations. The structure comprises a lattice of benzene molecules hosting ethane molecules within channels. Similarity between the intermolecular interactions found in the co-crystal and in pure benzene indicate that the C—H...π network of benzene is maintained in the co-crystal, however, this expands to accommodate the guest ethane molecules. The co-crystal has a 3:1 benzene:ethane stoichiometry and is described in the space group R\bar 3 witha= 15.977 (1) Å andc= 5.581 (1) Å at 90 K, with a density of 1.067 g cm−3. The conditions under which this co-crystal forms identify it is a potential that forms from evaporation of Saturn's moon Titan's lakes, an evaporite material.

Reactive molecular dynamics simulation of the pyrolysis and combustion of benzene: ultrahigh temperature and oxygen-induced enhancement of initiation pathways and their effect on carbon black generation

The pyrolysis and combustion mechanisms of benzene under different chemical environments and temperatures were investigated by a reactive molecular dynamics simulation using two systems, pure benzene and a mixture of benzene and oxygen gas.

A process for desulfurization of coking benzene by a two-step method with reuse of sorbent/thiophene and its key procedures

Pure benzene is an important chemical feedstock, and coking benzene is one of its sources.

Effect of Surfactant Excess in Non-Polar Ferrofluids Probed by Small-Angle Neutron Scattering

The microstructure of ferrofluids (magnetite/oleic acid/benzene) with an excess of free oleic acid is investigated by small-angle neutron scattering (SANS). For such excess higher than 25 vol. % a sharp break in the stability of ferrofluids occurs followed by coagulation and precipitation. Below this value the influence of the surfactant excess on the stability of ferrofluids is insignificant; neither particle aggregation nor surfactant agglomeration is observed. The interaction of free acid molecules in the ferrofluids is compared with that in pure benzene solutions. A significant increase in the attraction is observed for acid molecules in the ferrofluids, which is related to the loss of magnetic fluids stability at high excess of acid.

BENZENE ADSORPTION ON Pt(111): A THEORETICAL STUDY

From crystal orbital calculations, benzene is found to chemisorb with nearly equal binding energy on a hollow site and on a bridge site of the Pt (111) face. The chemisorption is stronger and involves larger molecular distortions than on palladium and rhodium surfaces in agreement with experiment. On the hollow site, the benzene molecule undergoes a Kekulé distortion. On the bridge site found experimentally (with or without coadsorbed CO), the benzene molecule undergoes a local C2v distortion with long and short C-C bonds also in qualitative agreement with experiment. The favored azimuthal orientation of pure benzene coincides with that found experimentally only in the presence of CO. According to calculations, CO adsorption is found to weaken the benzene adsorption and reduce its metal-induced distortions but preserved the same orientation.