Quantum Study of the Ga s Phase U nimolecular Elimi nation Ki netics of ۵-Substituted Groups of Allyl Sulfides

Gas phas e pyrolysis of organo-sulfur compo unds has a special place among the great variety of chemical reaction s, because of the generation of labile sulfur containing i ntermediates, which are difficult to obtain alte rnatively. T he most important mole cular mechanisms that are involved in the gas phase pyr olysis of organosulfur compounds include the radical an d concerte d mechanis ms. The kin d of molecular mechanism depends on different factors. T he most im portant facto rs are; temperature, C– S bond stre ngth, electron donating and electro n withdraw ing properties of the substituents and intram olecular parameters. The aim of this research is the study of electron -withdrawi ng and electron-donating groups on the kinetics of alkyl allyl sulfides pyrolysis.

کلیدواژه ها:

Elimination ، Concerte d mechanism ، Gas-phase k inetics ، G۳M P۲ ، DFT