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RISA combined experimental and density functional theory study on the complexation ability of 15-crown-5 with Li+, Na+, K+, and NH4+ cations
complexes with Li?, Na?, K?and NH4
? cations in the gas phase. We compared the experimental data with those obtained by quantum chemistry calculations to investigate the effect of the solvent on complexation process....
Kinetics and Mechanism of Diallyl Sulfoxide Pyrolysis; A Combined Theoretical and Experimental Study in Gas Phase
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. Experimental kinetic studies...
A Comprehensive Study on the Mechanism of Diallyl Disulfide (All2S2) Thermal Decomposition in the Gas Phase
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*, 6-31++G** and 6-311++G...
Quantum Study of the Gas Phase Unimolecular Elimination Kinetics of 5-Substituted Groups of Allyl Sulfides
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 ...
Kinetics and mechanism of propene elimination from allyl methyl amine pyrolysis in the gas phase
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...
Theoretical Computation on the Reto-ene Reactions, Part III : Allyl Methyl Amine Pyrolysis in the Gas Phase
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 Computational Study on the Kinetics of 2-Pyridyl acetic Acid Pyrolysis in the Gas Phase
In this project a theoretical study was carried out on the reaction mechanism associated with the pyrolysis of 2-pyridylacetic acid in the gas phase. Methylpyridine and carbon dioxide were analyzed as the products. The experimental kinetic data show...
A Computational Study on the Kinetic and Mechanism of Allyl benzyl sulphide Pyrolysis in the Gas Phase
Theoretical study on the pyrolysis of allyl benzyl sulfide was carried out in the gas phase using the DFT method at the B3LYP/6-31G(d) level of the theory. Two possible mechanisms were studied, one of them includes a six-centered cyclic transition...
Ab initio Calculations on Allyl sulfide Eimination Reaction
The elimination reaction of allyl sulfide has been studied in the gas phase. Theoretical calculations at the B3LYP level of the theory using the 6-31G* basis set show that the reaction proceeds through a concerted mechanism. Computed activation...
A computational study of the kinetics and mechanism of the gas phase pyrolysis of allyl methyl amine
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...