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1 results

  • Ab initio investigations of isopropyl cyanide reaction mechanisms and kinetics of formation on an icy grain model

  • Boutheïna Kerkeni
  • Journal:
    Proceedings of the International Astronomical Union / Volume 15 / Issue S350 / April 2019
    Published online by Cambridge University Press:
    12 October 2020, pp. 176-180
    Print publication:
    April 2019
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  • Isopropyl-cyanide (iso-PrCN) was recently observed in Sagittarius B2 with an abundance higher than its straight-chain structure isomer (n-PrCN). Here we study theoretically by means of [UMP2(full)/aug-cc-pVTZ/Amber] a hybrid ab initio/molecular mechanics methodology, the routes leading to its formation on a formaldehyde doped water ice grain model of the interstellar medium. The reaction path and the energetics are calculated, the mechanism is found to be exothermic by ∼ 30 kcal/mol and the barrier is ∼ 70 kcal/mol. We use the CVT/ZCT semiclassical method to predict the kinetics of the reaction path starting from initially adsorbed HCN and CH2CHCH3 molecules colliding from the gas phase over the temperature range [100–500K].