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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 29, Number 2
BKCSDE 29(2)
February 20, 2008 

Aromatic Formation from Vinyl Radical and Acetylene. A Mechanistic Study
Debby Natalia, Antonius Indartoa*,
Vinyl radical, Acetylene, Aromatic, Ring closure, Chain elongation
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 ≥ 8, C-C bond rotation is rather difficult and requires high energy to form a ring structure, elongation chain is preferable.
319 - 322
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