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...
| Published in: | Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) |
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| Format: | Conference paper |
| Language: | English |
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Springer Verlag
2007
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| Online Access: | 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 |
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2-s2.0-38049116005 |
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2-s2.0-38049116005 Noorbatcha I.; Arifin B.; Zain S.M. Ab initio quantum chemical studies of six-center bond exchange reactions among halogen and halogen halide molecules 2007 Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) 4488 LNCS PART 2 10.1007/978-3-540-72586-2_48 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 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. Springer Verlag 03029743 English Conference paper All Open Access; Bronze Open Access |
| author |
Noorbatcha I.; Arifin B.; Zain S.M. |
| spellingShingle |
Noorbatcha I.; Arifin B.; Zain S.M. Ab initio quantum chemical studies of six-center bond exchange reactions among halogen and halogen halide molecules |
| author_facet |
Noorbatcha I.; Arifin B.; Zain S.M. |
| author_sort |
Noorbatcha I.; Arifin B.; Zain S.M. |
| title |
Ab initio quantum chemical studies of six-center bond exchange reactions among halogen and halogen halide molecules |
| title_short |
Ab initio quantum chemical studies of six-center bond exchange reactions among halogen and halogen halide molecules |
| title_full |
Ab initio quantum chemical studies of six-center bond exchange reactions among halogen and halogen halide molecules |
| title_fullStr |
Ab initio quantum chemical studies of six-center bond exchange reactions among halogen and halogen halide molecules |
| title_full_unstemmed |
Ab initio quantum chemical studies of six-center bond exchange reactions among halogen and halogen halide molecules |
| title_sort |
Ab initio quantum chemical studies of six-center bond exchange reactions among halogen and halogen halide molecules |
| publishDate |
2007 |
| container_title |
Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) |
| container_volume |
4488 LNCS |
| container_issue |
PART 2 |
| doi_str_mv |
10.1007/978-3-540-72586-2_48 |
| url |
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 |
| description |
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. |
| publisher |
Springer Verlag |
| issn |
03029743 |
| language |
English |
| format |
Conference paper |
| accesstype |
All Open Access; Bronze Open Access |
| record_format |
scopus |
| collection |
Scopus |
| _version_ |
1820775481698418688 |