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Theoretical Study of the Hydroalumination Reaction of Cyclopropane with Alane

Satya Prakash Singh|Pompozhi Protasis Thankachan
대한화학회|2013.04|대한화학회지 (Journal of the Korean Chemical Society)|제57권 제2호|pp. 216-220

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참고문헌

키워드

CyclopropaneIntermediate complexTransition stateHydroaluminationPropylalane
주제분류화학

초록

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.

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.

참고문헌 (56)

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