Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/34591
Type: Artigo de periódico
Title: Modeling of alkynes: synthesis and theoretical properties
Author: Rosseto, Renato
Torres, José Celso
Del Nero, Jordan
Abstract: In this paper we present the synthesis and simulation of alkynes derivatives. Semiempirical calculations were carried out for the ground and first excited states, including the spectroscopic properties of the absorption and emission (fluorescence and phosphorescence) spectra by INDO/S-CI and DNdM-INDO/S-CI methods with geometries fully optimized by PM3/CI. The fact that the theoretical spectra are in accord with the experimental absorption spectra gives us a new possible approach on how structure modifications could affect the non-linear optical properties of alkynes.
Subject: alkynes
synthesis
semiempirical
theoretical absorption and emission spectra
experimental absorption spectra
Editor: ABM, ABC, ABPol
Rights: aberto
Identifier DOI: 10.1590/S1516-14392003000300007
Address: http://dx.doi.org/10.1590/S1516-14392003000300007
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392003000300007
Date Issue: 1-Jun-2003
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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