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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 57, Number 6
JKCSEZ 57(6)
December 20, 2013 

Addition Reaction of Cyclopropane with Magnesium Dihydride (MgH2): A Theoretical Study
Satya Prakash Singh*, Jay Singh Meena, Pompozhi Protasis Thankachan
Addition reaction, Cyclopropane, Intermediate complex, Transition state
The addition reaction of cyclopropane with MgH2 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.
697 - 702
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