Artículos de revistas
Modeling of alkynes: synthesis and theoretical properties
Registro en:
Materials Research. ABM, ABC, ABPol, v. 6, n. 3, p. 341-346, 2003.
1516-1439
S1516-14392003000300007
10.1590/S1516-14392003000300007
Autor
Rosseto, Renato
Torres, José Celso
Del Nero, Jordan
Institución
Resumen
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. 341 346 Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)