Oxygen is in many ways a unique element: It is the only known diatomic molecular magnet, and it exhibits an unusual O(8) cluster in its high-pressure solid phase. Pressure-induced molecular dissociation as one of the fundamental problems in physical sciences has been reported from theoretical or experimental studies of diatomic solids H(2), N(2), F(2), Cl(2), Br(2), and I(2) but remains elusive...

Molecular hydrogen and oxygen adsorptions on a (6, 6) armchair silicon nanotube have been studied by optimizing the distances of the admolecules from both inside and outside the tube. Full geometry and spin optimizations have been performed without any symmetry constraints with an all electron 3-21G* basis set and the B3LYP functional. The molecule is originally placed perpendicular or parallel...

The mechanism of molecular oxygen entry into the buried active site of the copper amine oxidase family has been investigated in several family members using biochemical, structural and in silico methods. These studies have revealed a structurally conserved beta-sandwich which acts as a hydrophobic reservoir from which molecular oxygen can take several species-specific preferred pathways to the ...

Absfract-Stetlar ultraviolet light near 1SOOA is attenuated in the Earth’s upper atmosphere due to strong absorption in the Schumarm-Runge continuum of molecular oxygen. The intensity of stars in the Schumann-Runge continuum region has been monitored by the University of Wisconsin stellar photometers aboard the OAO-2 satellite durin ‘I, occultation of the star by the Earth’s atmosphere. These d...

Met80 of cytochrome c (cyt c) has been shown to dissociate from its heme iron when cyt c interacts with cardiolipin (CL), which triggers the release of cyt c into the cytosol initiating apoptosis. We found that the mass of human cyt c increases by 16 Da in the Met80-Lys86 region by reaction with molecular oxygen in the presence of CL-containing liposomes and dithiothreitol (DTT). To investigate...

A systematic theoretical study using the density functional theory is performed to provide molecular-level understanding on the desorption of carbon monoxide from surface oxygen complexes that are formed in the gasification and combustion of coal. Particularly, a CO molecule release from carbonyl oxygen complexes in the presence of different oxygen environments was analyzed. Molecular carbonyl ...

In oxygenic photosynthesis, a highly oxidising chlorophyll species strips electrons out of two water molecules, generating molecular oxygen as a waste product. A recent study has provided new insights into the structure of the molecular machinery responsible for biological oxygen production.

Temperature-dependent gas phase ion trap experiments performed under multicollision conditions reveal a strongly size-dependent reactivity of Pd(x)(+) (x = 2-7) in the reaction with molecular oxygen. Yet, a particular stability and resistance to further oxidation is generally observed for reaction products with two oxygen molecules, Pd(x)O4(+). Complementary first-principles density functional ...

Cyclobutanols undergo an oxidative ring expansion with Co(acac)2 and triplet oxygen to give 1,2-dioxanols. The formation of alkoxy radical drives the regioselective cleavage on more substituted side before insertion molecular oxygen. reaction is particularly effective secondary cyclobutanols but works also certain tertiary alcohols. Further substitution neutral nucleophiles under catalytic Lewi...