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...
| الحاوية / القاعدة: | Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) |
|---|---|
| المؤلف الرئيسي: | |
| التنسيق: | Conference paper |
| اللغة: | English |
| منشور في: |
Springer Verlag
2007
|
| الوصول للمادة أونلاين: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-38049116005&doi=10.1007%2f978-3-540-72586-2_48&partnerID=40&md5=30ff699353469ea3d4690300c11e7c9a |
| الملخص: | 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. |
|---|---|
| تدمد: | 3029743 |
| DOI: | 10.1007/978-3-540-72586-2_48 |