The reaction of ammonia and pyridine with trimethylsulfonium ion has been studied in gas phase and solution. Density functional theory at the B3LYP/6-31+G level was used to describe the energy changes along the reaction coordinate in the gas phase, and the self-consistent isodensity polarizable continuum model (SCI-PCM) was used to calculate the effect of cyclohexane and dimethyl sulfoxide as t...

The molecular machine in biological systems works as a chemical energy transducer. For instance, the protein motors such as myosin and kinesins, or flagellar motor produce mechanical energy as they consume the chemical energy provided by hydrolysis of ATP or proton density gradient. Some other proteins, such as enzymes or pump proteins of membrane transportation, can be also thought as chemical...

We report on the construction and performance of a calibration source for KamLAND using the reaction C(α, n)O with Po as the alpha progenitor. The source provides a direct measurement of this background reaction in our detector, high energy calibration points for the detector energy scale, and data on quenching of the neutron visible energy in KamLAND scintillator. We also discuss the possibili...

the kinetic of fischer-tropsch synthesis over a co-precipitated fe-ce catalyst was investigated in a fixed bed micro reactor. experimental conditions were varied as follow: reaction pressure 1-15bar, h¬¬¬2/co feed ratio of 1-3 and space velocity of 3600-5400 h-1 at the temperature range of 270-310°c. 4 models according to the langmuir-hinshelwood-hougen-watson (lhhw) type rate equation were der...

The highly exoergic nucleophilic substitution reaction F(-) + CH3I shows reaction dynamics strikingly different from that of substitution reactions of larger halogen anions. Over a wide range of collision energies, a large fraction of indirect scattering via a long-lived hydrogen-bonded complex is found both in crossed-beam imaging experiments and in direct chemical dynamics simulations. Our me...

Highly crystalline and pure lithium metasilicate (Li2SiO3) and lithium disilicate (Li2Si2O5) nanomaterials were synthesized by hydrothermal method and characterized by PXRD technique. The changes in the morphology and particle size of the synthesized nanomaterials with reaction time were investigated using SEM technique. The UV-Vis and photoluminescence spectra of the compounds were studied. Th...

Palladium (II) coordination complexes catalyze the reaction of alcohols with ketones to yield ethers. During the catalytic cycle, the alcohol adds selectively to the β-carbon (anti-Markovnikov). In this work, mechanism and kinetics for the reaction of methanol with methyl vinyl ketone (MVK), being catalyzed by Pd, has been theoretically investigated in detail. Using quantum mechanical approach,...

In the present research, synthesis of butyl oleate ester from oleic acid and butanol using loofa-immobilized Rhizopus oryzae as a whole cell biocatalyst (LIC) was studied in which hexane was used as the hydrophobic solvent. Decrease of mass transfer limitations as result of the interface formation between the two immiscible substrates, positively affected on the reaction progress (87% as the es...