The potential energy surface of the reaction C3H5SCH2X/C3H6CXCHZS was studied for the various X substitutions (XZCH3, H, Cl, F) at

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

A theoretical kinetic and mechanism of diallyl disulfide pyrolysis reaction in the gas phase was studied over the temperature range of 603 K .



Theoretical calculations at the B3LYP level using the 6-31G*, ...

در این سخنرانی مفاهیم اولیه نانو از دید شناختی و کاربردی بررسی و در پایان روشهای ساده ساختی ارائه گردید.

Kinetic and mechanism of 2-PAA was studied in the gas phase experimentally. Kinetic data show that the reaction obeys the first order rate law and proceeds through a concerted mechanism. CO elimination from the reactant ...

Gas phase kinetic and mechanism of DMB was studied usin g the DFT methods. for better interperetation of bond cleavage and formation throught the reaction AIM method was employed. Deuterium kinetic isotop effect show the ...

Structural and kinetic aspects of the retro-cheletropic ene reactions of

N‑phenyl-1-methyl-6-methylenecyclohexa-2,4-dienylmethanimine (R) and

its deuterated derivative were investigated using a variety of ...

A computational study has been carried out on the gas-phase retro-ene reaction of

diallyl amine. The energies of the stationary points have also been evaluated with

the B3LYP and MP2 methods on the optimized ...

A combined experimental and computational study was carried out on the gas phase pyrolysis reaction of diallylsulfoxide. Allylalcohol and Thioacrolein were detected as the major products during a unimolecular reaction. ...

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 ...