The free radical of CICOCO has been investigated theoretically and experimentallyGeometry、vibrational frequencies and dissociative energy barrier of the ground state of CICOCOwere obtained by ab initio calculations. ...The free radical of CICOCO has been investigated theoretically and experimentallyGeometry、vibrational frequencies and dissociative energy barrier of the ground state of CICOCOwere obtained by ab initio calculations. By 351 nm photolysis of (CICO)2, CICOCO’s infraredendssion at 1844 cm-1 was recorded by TRFTIR spectrometer.展开更多
The multi-bond dissociation dynamics of oxalyl chloride ((ClCO)2) is investigated by ab initio calculation. Dissociation of C-Cl bond of oxalyl chloride in the ground state is of barrierless. After the absorption of a...The multi-bond dissociation dynamics of oxalyl chloride ((ClCO)2) is investigated by ab initio calculation. Dissociation of C-Cl bond of oxalyl chloride in the ground state is of barrierless. After the absorption of a photon, (ClCO)2 is excited to the first excited state and one of its C-Cl bonds is broken to yield Cl and ClCOCO* free radicals. In addition, ClCOCO* with high energy is prone to release energy (Q), and to turn into ClCOCO in the ground state. The energy (Q) is ade-quate for ClCOCO to break down into ClCO and CO, and even for ClCO into Cl and CO. The result is consistent with the experimental data that Kong reported.展开更多
文摘The free radical of CICOCO has been investigated theoretically and experimentallyGeometry、vibrational frequencies and dissociative energy barrier of the ground state of CICOCOwere obtained by ab initio calculations. By 351 nm photolysis of (CICO)2, CICOCO’s infraredendssion at 1844 cm-1 was recorded by TRFTIR spectrometer.
基金The authors would like to thank professor Fang D. C. for his helpful discussion. This work was supported by the National Natural Science Foundation of China (Grant No. 29713007).
文摘The multi-bond dissociation dynamics of oxalyl chloride ((ClCO)2) is investigated by ab initio calculation. Dissociation of C-Cl bond of oxalyl chloride in the ground state is of barrierless. After the absorption of a photon, (ClCO)2 is excited to the first excited state and one of its C-Cl bonds is broken to yield Cl and ClCOCO* free radicals. In addition, ClCOCO* with high energy is prone to release energy (Q), and to turn into ClCOCO in the ground state. The energy (Q) is ade-quate for ClCOCO to break down into ClCO and CO, and even for ClCO into Cl and CO. The result is consistent with the experimental data that Kong reported.
