Reaction mechanisms of dissociative chemisorption of HI, I2, and CH3I on a magic cluster Al13-
(c) 2008 Wiley Periodicals, Inc. J Comput Chem, 2008.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 29(2008), 10 vom: 30. Juli, Seite 1626-31 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2008
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | (c) 2008 Wiley Periodicals, Inc. J Comput Chem, 2008. We have investigated the transition-state structures and reaction mechanisms for the dissociative chemisorption reactions of HI, I(2), and CH(3)I on the magic cluster Al(-) (13). The HI, I(2), and CH(3)I molecules approach Al(-) (13) with an end-on orientation rather than a side-on orientation because of the more effective orbital overlap in the end-on orientation. The reactions of Al(-) (13) with HI and I(2) would produce Al(13)HI(-) and Al(13)I(2) (-), respectively, because of large exothermic energy changes and relatively small activation energies. The reaction of Al(-) (13) with CH(3)I is unlikely to take place because of the low mobility of CH(3) on Al(-) (13) and the high activation barrier for the S(N)2-type reaction. The dissociative chemisorption reactions are preferred thermodynamically to the abstractive chemisorption reactions |
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| Beschreibung: | Date Completed 07.08.2008 Date Revised 02.06.2008 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.20921 |