Quantum dynamics of H2 formation on a graphite surface through the Langmuir Hinshelwood mechanism

We have studied the formation of the H2 molecule on a graphite surface, when both H atoms are initially physisorbed. The graphite surface is assumed to be planar, and a model potential is obtained in a semiempirical way to reproduce the experimental properties of H physisorption on graphite. The reaction probability has been computed in the case when the angular momentum of the relative H-H motion lies parallel to the surface plane. Three-dimensional wave packet calculations have been performed for collision energies ranging from 2 to 50 meV. It is shown that the reaction occurs with a significant probability and produces the H2 molecule with a considerable amount of vibrationnal energy. A simple mechanical model is presented, where desorption of the nascent H2 molecule results from two successive binary elastic collisions.     

A chemical study of 2-butyne-1,4-diol

Commercial grade 2-butyne-1,4-diol has been used in electroplating for several years. In laboratory experiments, its presence in the electrolyte increases the current efficiency of zinc electro-winning. Its chemical behaviour in solution is not well known. The present paper indicates that the brownish technical grade 2-butyne-1,4-diol contains the monomer, the dimer and some trimer. Pure monomeric 2-butyne-1,4-diol is a white solid obtained by evaporation of the technical grade product. The monomer is slowly transformed into dimer and possibly into a trimer when dissolved in water. Various analytical techniques were used in the study of this system. Factor analysis with column cross-validation was applied to chromatographic data to help in the resolution of the system.     

Preparation and characterization of dealuminated metakaolin and its use in the transformation of waste plastics to aromatic hydrocarbons

Acid activated metakaolins (AAMKs) have been prepared by calcination of the natural clay at 600 degrees C to provide a metakolin which was then leached at 80 degrees C for 3 h using 1M, 2M, 3M, and 6M HCl. These materials were characterized and their ability to transform the off gases from HDPE decomposition into useful aromatic species was evaluated. The amount of adsorbed water and the number of acid sites increased with the severity of acid treatment. Variable temperature DRIFTS spectroscopy of pyridine treated samples revealed that both Br?nsted and Lewis acid centers were present until 425 degrees C. Pyridine bonded to the Lewis acid centers was more thermally stable. The AAMKs were all selective to the production of toluene with respectable, but lesser, amounts of xylenes and trimethylbenzenes. This selectivity contrasts with that of acid leached and pillared smectites which are selective toward trimethylbenzene.     

New pi-extended water-soluble squaraines as singlet oxygen generators

[graph: see text] Condensation of squaric acid with a number of differently substituted 2-pyrrolyl derivatives afforded three new classes of squaraines. Their sharp and intense absorption bands in the biological window (700-900 nm), inherent singlet oxygen generation capabilities, together with proper functionalization allowing good water solubility make them suitable candidates as new non-porphyrinic singlet oxygen photosensitizers for photodynamic therapy (PDT).