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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 27, Number 4
BKCSDE 27(4)
April 20, 2006 

Intramolecular Energy Flow and Bond Dissociation in the Collision between Vibrationally Excited Toluene and HF
Jongbaik Ree*, Sung Hee Kim, Taeck Hong Lee, Yoo Hang Kim
Collision-induced, Intramolecular, Toluene, HF, Dissociation
Intramolecular energy flow and C-Hmethyl and C-Hring bond dissociations in vibrationally excited toluene in the collision with HF have been studied by use of classical trajectory procedures. The energy lost by the vibrationally excited toluene upon collision is not large and it increases slowly with increasing total vibrational energy content between 20,000 and 45,000 cm-1. Above the energy content of 45,000 cm-1, however, energy loss decreases. Furthermore, in the highly excited toluene, toluene gains energy from incident HF. The temperature dependence of energy loss is negligible between 200 and 400 K. Energy transfer to or from the excited methyl C-H bond occurs in strong collisions with HF transferring relatively large amount of its translational energy (>>kBT) in a single step, whereas energy transfer to the ring C-H bond occurs in a series of small steps. When the total energy content ET of toluene is sufficiently high, either C-H bond can dissociate. The C-Hmethyl dissociation probability is higher than the C-Hring dissociation probability. The dissociation of the ring C-H bond is not the result of the intermolecular energy flow from the direct collision between the ring C-H and HF but the intramolecular flow of energy from the methyl group to the ring C-H stretch. The C-Hring …HF interaction is not important in transferring energy and in turn bond dissociation.
495 - 502
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