Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Aromatic Formation from Vinyl Radical and Acetylene. A Mechanistic Study

  • Natalia, Debby (Clean Energy Research Center, Korea Institute of Science and Technology) ;
  • Indarto, Antonius (Dipartimento di Chimica Generale ed Organica Applicata, UniversitA di Torino)
  • Published : 2008.02.20
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Abstract

The viability of acetylene addition in each step of aromatic formation initiated by vinyl radical and acetylene also with its competition with structure rearrangement is investigated by determining optimal geometries and barrier and reaction energies using quantum mechanical methods. In principle, the addition reaction has more difficult in term of free energy and enthalpy compared to geometry arrangement. Under combustion conditions, i.e. T = 1200 K, acetylene addition is unfavorable mechanism as the barrier energy values rise much higher than that of geometry arrangement. However, in longer chain hydrocarbon case, e.g. n-CxHx+1 where x ³ 8, C-C bond rotation is rather difficult and requires high energy to form a ring structure, elongation chain is preferable.

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References

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