摘要
The multi-bond dissociation dynamics of oxalyl bromide ((BrCO)2) has been investigated by DFT and CIS calculations. Upon the results, conclusion could be drawn that dissociation of C-Br bond of oxalyl bromide at the ground state (So) is of barfierless. 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 energy, 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 investigated by DFT and CIS calculations. Upon the results, conclusion could be drawn that dissociation of C-Br bond of oxalyl bromide at the ground state (So) is of barfierless. 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 energy, 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.
基金
This research was financially supported by the Key Laboratory Foundation of Polymer Materials of Gansu Province