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Type: Artigo de periódico
Title: A Semiempirical Computational Study Of Aziridinone And Diaziridinone Reactivity [estudo Químico-computacional Da Reatividade De Aziridinona E Diaziridinona Através De Cálculos Semi-empíricos]
Author: Cunha S.D.D.
Momesso M.A.
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.
Rights: aberto
Identifier DOI: 
Date Issue: 1999
Appears in Collections:Unicamp - Artigos e Outros Documentos

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