Ab initio quantum chemical studies of six-center bond exchange reactions among halogen and halogen halide molecules
The possibility of six-center bond exchange reaction among halogen and halogen halide molecules is confirmed using ab initio quantum chemical methods. The following reactions: (Cl2)2 + Br2 → 2 BrCl + Cl2; (Cl2)2 + HI → HCl + ICI + Cl2 and (HI)2 + F2 → HF + HI + IF were studied. The energy barrier fo...
| 總結: | The possibility of six-center bond exchange reaction among halogen and halogen halide molecules is confirmed using ab initio quantum chemical methods. The following reactions: (Cl2)2 + Br2 → 2 BrCl + Cl2; (Cl2)2 + HI → HCl + ICI + Cl2 and (HI)2 + F2 → HF + HI + IF were studied. The energy barrier for these reaction were found to be very low (<7 kcal mol). These results are consistent with the molecular beam results. © Springer-Verlag Berlin Heidelberg 2007. |
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| ISSN: | 3029743 |
| DOI: | 10.1007/978-3-540-72586-2_48 |