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Type: Artigo de periódico
Title: Estudo químico-computacional da reatividade de aziridinona e diaziridinona através de cálculos semi-empíricos
Title Alternative: A semiempirical computational study of aziridinone and diaziridinone reactivity
Author: Cunha, Silvio do Desterro
Momesso, Melchior Antônio
Abstract: The results of semiempirical molecular orbital calculations performed on aziridinone and diaziridinone employing the MNDO, AM1, and PM3 molecular models are presented. The AM1 method, which best reproduces ground-state molecular properties, is used to calculate electronic parameters and the use of these parameters for the evaluation of reactivity is discussed.
Subject: aziridinone
Editor: Sociedade Brasileira de Química
Citation: Química Nova. Sociedade Brasileira de Química, v. 22, n. 1, p. 22-25, 1999.
Rights: aberto
Identifier DOI: 10.1590/S0100-40421999000100005
Date Issue: 1-Feb-1999
Appears in Collections:Unicamp - Artigos e Outros Documentos

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