A theoretical study of the hydride transfer between 1-Adamantyl cation and isopentane
A density functional teory study of the hydride transfer between 1-adamantyl cation and isopentane has been performed at the PBE1PBE/6-31G(d,p) theoretical level. The results indicate that a carbonium ion is involved as intermediate and is more stable than the van der Waals complexes between the carbenium ions and the alkanes. Entropic factors are important and overcome the enthalpic term at room temperature.
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| Main Authors: | , , , |
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| Format: | Digital revista |
| Language: | English |
| Published: |
Sociedade Brasileira de Química
2010
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| Online Access: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532010001200003 |
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