Direct gas-phase epoxidation of propylene to propylene oxide through radical reactions: A theoretical study


Kizilkaya A. C. , Fellah M. F. , ÖNAL I.

CHEMICAL PHYSICS LETTERS, cilt.487, ss.183-189, 2010 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 487
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1016/j.cplett.2010.01.036
  • Dergi Adı: CHEMICAL PHYSICS LETTERS
  • Sayfa Sayısı: ss.183-189

Özet

The gas-phase radical chain reactions which utilize O-2 as the oxidant to produce propylene oxide (PO) are investigated through theoretical calculations. The transition states and energy profiles were obtained for each path. The rate constants were also calculated. The energetics for the competing pathways indicate that PO can be formed selectively due to its relatively low activation barrier (9.3 kcal/mol) which is in a good agreement with the experimental value (11 kcal/mol) of gas-phase propylene epoxidation. The formation of the acrolein and combustion products have relatively high activation barriers and are not favored. These results also support the recent experimental findings. (C) 2010 Elsevier B.V. All rights reserved.