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DFT calculations on the retro-ene reactions, part II: allyl n-propyl sulfide pyrolysis in the gas phase

DFT calculations on the retro-ene reactions, part II: allyl n-propyl sulfide pyrolysis in the gas phase.Some chemicals with cas registry numbers like 27817-67-0 and 7782-39-0 are also used. Izadyar, M.; Gholami, M. R.; Haghgu, M. (Department of Chemistry, Sharif University of Technology, Tehran 11365-9516, Iran). THEOCHEM, 686(1-3), 37-42 (English) 2004 Elsevier B.V. CODEN: THEODJ. ISSN: 0166-1280. DOCUMENT TYPE: Journal CA Section: 22 (Physical Organic Chemistry) The mechanism and kinetic aspects of the retro-ene reaction of the Allyl Pr sulfide and its deuterated deriv. were studied using four different types of d. functional theory methods with eight different levels of the basis sets. The activation energies were detd. at 550.65 K. As a consequence of our calcns., a transition state is concluded that consists of a polar six-center cyclic structure. We found that the combination B3PW91/6-311++G** produces activation energy values closer to the exptl. ones, but the simpler combination B3LYP/6-31G* produces excellent values too in less time. Our calcns. show that the activation parameters obtained from the B3 methods are better than those obtained using the BLYP method. The mechanistic studies on the reaction show that the reaction proceeds through an asynchronous concerted mechanism. Theor. calcns. indicate that the reaction displays a kinetic isotope effect of 2.86 at 550.65 K. .