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Type: Artigo de periódico
Title: A semiempirical quantum mechanical approach towards understanding of cyclopropenone reactivity
Author: Cunha, S
Kascheres, A
Abstract: The results of semiempirical molecular orbital calculations performed on several cyclopropenones employing the MNDO, AM1, and PM3 molecular models are presented. The AM1 method, which best reproduces structural properties, is used to calculate electronic parameters for a series of cyclopropenones. The use of these parameters for the evaluation of reactivity is discussed.
Subject: cyclopropenone
semiempirical molecular orbital calculation
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Date Issue: 1996
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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