A DFT investigation of the olefin epoxidation mechanism catalysed by the [Cp*WO(OH)(2)](+) complex with H(2)O(2) reveals that the outer sphere transfer of the hydroperoxido O(β) atom to the olefin is considerably more favourable than that of the hydroperoxido O(α) atom. The reasons for this unusual pathway are discussed.

Background The production of fuels and chemicals from renewable resources is increasingly important due to the environmental concern and depletion of fossil fuel. Despite the fast technical development in the production of aviation fuels, there are still several shortcomings such as a high cost of raw materials, a low yield of aviation fuels, and poor process techno-economic consideration. In r...

Tandem dehydrogenation-olefin-metathesis catalyst systems, comprising a pincer-ligated iridium-based alkane dehydrogenation catalyst and a molybdenum-based olefin-metathesis catalyst, are reported to effect the metathesis-cyclooligomerization of cyclooctane and cyclodecane to give cycloalkanes with various carbon numbers, predominantly multiples of the substrate carbon number, and polymers.

207 Novel olefin-linked biscylopentadienylligands have been prepared by McMurry coupling reactions of benzoyland acetyl-cyclopentadienyl sodium. Reactions of the disodium salts with TiC1 4 or TiCl 3 • 3THF afford the alkene-bridged ansa-titanocene dichlorides. 13C-NMR shifts of the bridge carbon atoms do not indicate any interaction between the olefin 'IT-system and the metal.

An efficient acid induced rearrangement of a tetrahalo-7,7-dimethoxybicyclo[2.2.1]heptenyl system leading to substituted indenones is reported. This domino reaction involves dehydration, olefin isomerization, ketal hydrolysis, [3,3]-sigmatropic rearrangement and dehydrohalogenation. The resultant vicinal dihalo olefin moiety in the efficiently generated indenone derivatives was utilized to tran...

The design and development of an extraordinarily interesting new class of chiral sulfur-olefin hybrid ligands with remarkable structural simplicity were described. These unique sulfinamide-olefin ligands have been proved to be highly effective ligands in rhodium-catalyzed asymmetric 1,4-addition reactions of aryl boronic acids to α,β-unsaturated carbonyl compounds (up to 99% yield and 98% ee).

CO hydrogenation is one of the most important and complex chemical reactions with various product distributions in which formation mechanism not well understood yet, design active selective catalysts toward targeted products still a major challenge. Herein, descriptor-based microkinetic modeling employed to analyze distribution favor catalyst screening hydrogenation, predicted industrial for di...

A challenge to the simulation of Fischer–Tropsch reaction system is lack reliable kinetic models which correctly account for deviations from ideal polymerisation behaviour. The current trend in literature attribute these effects only. This ignores that reactions synthesis contain many aspects an equilibrium-controlled process. arises since rate chain growth much faster than monomer formation CO...

Upgrading of cracked PFO (Pyrolysis fuel oil) for production of fuels, such as gasoline and light gasoil, was carried out in a semi batch reactor. Two different kinds of mesoporous and microporous catalysts, MCM-41 and ZSM-5, were used. Modification methods, such as ion exchange and impregnation with Fe and Ti, were done for tuning the acidity of the catalyst. XRD, FT-IR, and XRF analyzes were ...