Effects of the Substituents on the Energy Flow of Toluene Derivatives in Collisions with N2 and O2

다국어 초록 (Multilingual Abstract)

The effects of the substituents in the energy flow in four toluene derivatives (o-chloro-, o,-bromo-, α-chloro-, and α-bromotoluene) on collision with N2 and O2 were investigated by classical trajectory methods. The energy loss by the α-derivatives of toluene is significantly higher than that of the o-derivatives. Furthermore, the substituent, Cl or Br, does not affect the energy loss. The dominant pathways for the vibrational decay of the excited o-derivatives are the vibration?translation (V?T) and vibration?vibration (V?V) energy transfers to N2/O2. In contrast, the vibrational relaxation of the excited α-derivatives occurs mainly through the V?T energy transfer. The efficiency of the intermolecular V?V energy transfer of the o-derivatives is significantly higher than that of the α-derivatives. In the o-derivatives, as the excited energy (ET) increases, the excited C?H m bond frequency decreases; thus, the energy transfer via the V?V pathway increases. In the α-derivatives, the V?V energy transfer is not efficient for both N2 and O2, although the C?H r and N2/O2 vibrations are near resonance.

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