Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/82529
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
diaziridinone
reactivity
semiempirical
Editor: Sociedade Brasileira de Química
Rights: aberto
Identifier DOI: 10.1590/S0100-40421999000100005
Address: http://dx.doi.org/10.1590/S0100-40421999000100005
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421999000100005
Date Issue: 1-Feb-1999
Appears in Collections:Unicamp - Artigos e Outros Documentos

Files in This Item:
There are no files associated with this item.


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.