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metadata.dc.type: Artigo de Periódico
Issue Date: Jun-2003
metadata.dc.creator: ROSSETO, Renato
TORRES, José Celso
DEL NERO, Jordan
Title: Modeling of alkynes: synthesis and theoretical properties
Citation: ROSSETO, Renato; TORRES, José Celso; DEL NERO, Jordan. Modeling of alkynes: synthesis and theoretical properties. Materials Research, São Carlos, v. 6, n. 3, p. 341-346, abr./jun. 2003. Disponível em: <>. Acesso em: 27 set. 2013. <>.
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.
Keywords: Alquinos
Espectro de absorção
Processo físico-químico
ISSN: 1516-1439
metadata.dc.rights: Acesso Aberto
Appears in Collections:Artigos Científicos - FACFIS/ICEN

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