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http://dx.doi.org/10.5012/jkcs.2013.57.6.697

Addition Reaction of Cyclopropane with Magnesium Dihydride (MgH2): A Theoretical Study  

Singh, Satya Prakash (Department of Chemistry, Indian Institute of Technology Roorkee)
Meena, Jay Singh (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.6, 2013 , pp. 697-702 More about this Journal
Abstract
The addition reaction of cyclopropane with $MgH_2$ has been investigated using the B3LYP density functional method employing several split-valence basis sets. Both along the and perpendicular to the cyclopropane ring approach has been reported. It is shown that the reaction proceeds via 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
Addition reaction; Cyclopropane; Intermediate complex; Transition state;
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