Resumen

GOUNDEN, Denisha et al. Synthesis, spectroscopic and DFT Characterization of 4β-(4-tert-Butylphenoxy)phthalocyanine positional isomers for non-linear optical absorption. S.Afr.j.chem. (Online) [online]. 2017, vol.70, pp.49-59. ISSN 1996-840X.  http://dx.doi.org/10.17159/0379-4350/2017/v70a8.

In this work the synthesis, spectral characterization and non-linear optical properties of metal-free 4y/-(4-ferf-butyl-phenoxy)phthalocyanine isomers are described and compared to the previously reported alpha derivative. The second-order nonlinear optical properties of the phthalocyanine isomers were investigated using the Z-scan technique and compared to the theoretical data obtained from density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations. Z-scan results indicated strong non-linear behaviour, revealing reverse saturable absorption (RSA) profiles for all four isomers. The experimental B_exp values showed the following trend: C_4h (9.31 X 10¹⁰ mMW¹)>D_2h (7.89 X 10¹⁰ mMW^-1)>C_s (7.32 X 10^-10 mMW^-1)>C_2v (1.77 X 10^-10 mMW^-1). These results were similar to that obtained with the 4a-(4-to-f-butylphenoxy)phthalo-cyanines as the C_2v and C_s isomers were found to have the lowest B_exp values compared to other symmetries. The 4ß-(4-tert-butylphenoxy)phthalocyanine C_4h isomer was found to show better non-linear optical properties compared to all other isomers.

Palabras clave : Phthalocyanine; non-linear optical absorption; density functional theory; magnetic circular dichroism.

        · texto en Inglés     · Inglés ( pdf )