A comprehensive computational study on the retro-ene reaction of allyl methyl amine

(AMN) was carried out in the gas phase. Theoretical studies were performed using the

density functional theory method at the B3LYP/6-31G(d) level...

A density functional theoretical (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 with single point calculations at a...

of this level of calculation to predict the reactivity of the intramolecular retro-ene reaction correctly....

A combined theoretical and experimental kinetic and mechanism of diallyl disulfide pyrolysis reaction in the gas phase was studied in a static system over the temperature range of 586.7–621.2 K and a total pressure of 72 ...

The mechanism and kinetic aspects of the retro-ene reaction of allyl n-butyl sulfide and its deuterated derivative were studied using four different types of density functional theory (DFT) methods with eight different levels of the basis sets...

The potential energy surface of the reaction C3H5SCH2F C3H6 + FCH=S

was studied at the high level of the theory (G3MP2 method) using the 6-31G(d) basis set.

Barrier height is 148.63 kJ mol-1, because of the ...

The mechanism and kinetic aspects of the retro-ene reaction of the Allyl n-propyl sulfide and its deuterated derivative were studied using four different types of density functional theory methods with eight different levels of the basis sets...