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231223s2008 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.20921
|2 doi
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|a pubmed24n0592.xml
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|a eng
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|a Kim, Jong Chan
|e verfasserin
|4 aut
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|a Reaction mechanisms of dissociative chemisorption of HI, I2, and CH3I on a magic cluster Al13-
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|c 2008
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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| 338 |
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 07.08.2008
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|a Date Revised 02.06.2008
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a (c) 2008 Wiley Periodicals, Inc. J Comput Chem, 2008.
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|a 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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|a Journal Article
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1 |
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|a Kim, Kyoung Hoon
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Jung, Jaehoon
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Han, Young-Kyu
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 29(2008), 10 vom: 30. Juli, Seite 1626-31
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:29
|g year:2008
|g number:10
|g day:30
|g month:07
|g pages:1626-31
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|u http://dx.doi.org/10.1002/jcc.20921
|3 Volltext
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