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http://dx.doi.org/10.5012/jkcs.2013.57.2.216

Theoretical Study of the Hydroalumination Reaction of Cyclopropane with Alane  

Singh, Satya Prakash (Department of Chemistry, Indian Institute of Technology Roorkee)
Thankachan, Pompozhi Protasis (Department of Chemistry, Indian Institute of Technology Roorkee)
Publication Information
Journal of the Korean Chemical Society / v.57, no.2, 2013 , pp. 216-220 More about this Journal
Abstract
The hydroalumination of cyclopropane has been investigated using the B3LYP density functional method employing several split-valence basis sets. It is shown that the reaction proceeds via an intermediate weakly bound complex and a four-centered transition state. Calculations at higher levels of theory were also performed at the geometries optimized at the B3LYP level, but only slight changes in the barriers were observed. Structural parameters for the transition state are also reported.
Keywords
Hydroalumination; Cyclopropane; Intermediate complex; Transition state; Propylalane;
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