A study of the reactions of an NADH model, 1, 4-di (trimethylsilyl)-1, 4-dihydropyridine, 7,
with a series of α, β-unsaturated cyano and carbonyl compounds has produced the first …

The potential energy surface of the reaction C3H5SCH2X→ C3H6+ XCH= S was studied for
the various X substitutions (X= CH3, H, Cl, F) at the high level of the theory (G3MP2 method) …

In spite of the several experimental and computational studies on the thermal decomposition
of allyl ethers and allyl sulfides, there are still disagreements on aspects of the reaction …

The reaction mechanisms of the oxidation of ascorbic acid by iodine have been examined
using 6311+ G** basis set of the density functional theory (DFT) method at the B 3LYP level …

The mechanism of the gas-phase elimination allyl cyclohexyl amine, allyl cyclohexyl sulfide,
allyl cyclohexyl ether, and allyl ethyl ether has been studied by using ab initio combined …

A density functional theory (DFT) study has been carried out at the B3LYP/6-31G (d) level on
the gas-phase retro-ene reaction of allyl methyl amine (AMN). The results were compared …

A combination of the experimental and theoretical study was carried out on the reaction
mechanism associated with the pyrolysis of 2-pyridylacetic acid in the gas phase …

The reaction mechanisms of the oxidation of hydrazine/hydrazinium ion by iodine have been
studied using 6311+ G** basis set of the density functional theory (DFT) method at the …

A combined experimental and computational study was carried out on the gas phase
pyrolysis reaction of diallylsulfoxide. Allyl alcohol and thioacrolein were detected as the …

The activation energy for the retro-ene elimination of propylene from diallyl ether was
calculated at three levels of ab initio theory (HF, B3LYP and MP2) combined with three basis …