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The multi-bond dissociation dynamics of oxalyl bromide ((BrCO)2) has been in- vestigated by DFT and CIS calculations. Upon the results, conclusion could be drawn that disso- ciation of C–Br bond of oxalyl bromide at the ground state (S0) is of barrierless. After the absorption of a photon, (BrCO)2 is excited to the first excited state and one of its C–Br bonds is broken to yield Br˙* and BrCOCO˙* free radicals. In addition, BrCOCO˙* with high energy is apt to release en- ergy, and ultimately, turns into BrCOCO˙of the ground state. The energy is adequate for BrCOCO˙to break down into Br˙and 2CO; at the same time the C–C and C–Br bonds of BrCOCO˙free radicals dissociate.
The multi-bond dissociation dynamics of oxalyl bromide ((BrCO) 2) has been in- vestigated by DFT and CIS calculations. Upon the results, conclusion could be drawn that disso- ciation of C-Br bond of oxalyl bromide at the ground state (S0) is of barrierless. After the absorption of a photon, (BrCO) 2 is excited to the first excited state and one of its C-Br bonds is broken to yield Br˙ * and BrCOCO˙ * free radicals. In addition, BrCOCO˙ * with high energy is apt to release en- ergy, and ultimately, turns into BrCOCO˙of the ground state. The energy is adequate for BrCOCO˙to break down into Br˙and 2CO; at the same time the C-C and C-Br bonds of BrCOCO ˙ free radicals dissociate.