Ortho benzyne (o-benzyne), a ubiquitous chemical species found in combustion and postulated to exist in astrochemical environments, such as Titan, plays a significant role in the formation of polycyclic aromatic hydrocarbons (PAH).  Over the past few years, the combustion properties of o-benzyne have been studied by several groups, leading to some disagreement over the significance of some chemical pathways.  Additionally, virtually no research has been published on its photodissociation pathways.  Due to its increase in prominence in many chemical modeling pathways, the inclusion of work concerning the photodissociation of o-benzyne is desirable.  To answer these questions, the potential energy surface corresponding to dissociation events of o-benzyne has been investigated.  Energies of stationary points are attained by CCSD(T) calculations extrapolated to the complete basis set limit.  Branching ratios are then determined using RRKM or RRKM-ME statistical theories.  The formation of acetylene and diacetylene was found to be the dominant dissociation channel.

Combined photodissociation and pyrolysis study of the dissociation mechanisms of ortho benzyne: A theoretical point of view

244th National Meeting (2012)

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