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

Satya Prakash Singh|Jay Singh Meena|Pompozhi Protasis Thankachan
대한화학회|2013.12|대한화학회지 (Journal of the Korean Chemical Society)|제57권 제6호|pp. 697-702|DOI http://dx.doi.org/10.5012/jkcs.2013.57.6.697

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참고문헌

키워드

CyclopropaneAddition reactionIntermediate complexTransition state
주제분류화학

초록

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.

Abstract

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.

참고문헌 (23)

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