Recent advances in nanoscience have led to the development of numerous methodologiesfor controlled synthesis of mono dispersed nanoparticles and/or nanoclusters via surface stabilization by organic capping ligands. The application of these nanoparticles in catalysis and other fields often requires the removal of organic ligands. It is known that the removal of organic capping agents or or...

Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in studies of enzymatic catalysis. Until recently, it has been cost prohibitive to determine the asymptotic limit of key energetic and structural properties with respect to increasingly large QM regions. Leveraging recent advances in electronic structure efficiency and accuracy, we investigate catalytic propertie...

A detailed mechanism of the Rh(i)-catalyzed carboxylation of simple aromatic compounds via C-H bond activation was investigated. Kinetic studies with model compounds of the postulated key intermediates revealed that 14-electron complexes, RhMe(dcype) and RhPh(dcype), participated in the C-H bond activation step and the carboxylation step, respectively. Interestingly, the undesired carboxylation...

A detailed mechanism of the Rh(I)-catalyzed carboxylation of simple aromatic compounds via C–H bond activation was investigated. Kinetic studies with model compounds of the postulated key intermediates revealed that 14-electron complexes, RhMe(dcype) and RhPh(dcype), participated in the C–H bond activation step and the carboxylation step, respectively. Interestingly, the undesired carboxylation...

in this paper effect of sio 2 nanoparticles was investigated on potato starch films. potato starch films were prepared by casting method with addition of nano-silicon dioxide and a mixture of sorbitol/glycerol (weight ratio of 3 to 1) as plasticizers. sio 2 nanoparticles incorporated to the potato starch films at different concentrations 0, 1, 2, 3, and 5% of total solid, and the films were dri...

nanocomposite samples based on elastomer blends of butyl rubber (iir) and ethylene propylene diene monomer (epdm) were prepared using a laboratory scale two-roll mill in order to study the effect of cloisite 15a organoclay content (i.e., 1, 3, 5 and 7 wt%) on the mechanical and morphological properties  of  iir/epdm/cloisite  15a  nanocomposites  compared  to  the  unflled epdm/iir blends. rheo...

in this work, leather fibers were employed as a component of elastomeric compounds based on nbr, cr and epdm and studied were made on their effects upon curing characteristics and mechanical properties of the prepared compounds. evaluation of curing characteristics of the compounds demonstrated that leather fibers have no considerable effect on initial viscosity and curing time of the compounds...