South African Journal of Chemistry

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Synthesis, spectroscopic and DFT characterization of 4 β -(4-tert-butylphenoxy) phthalocyanine positional isomers for non-linear optical absorption

Denisha Gounden, Grace N. Ngubeni, Marcel S. Louzada, Samson Khene, Jonathan Britton, Nolwazi Nombona


In this work the synthesis, spectral characterization and non-linear optical properties of metal-free 4β-(4-tert-butylphenoxy) 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 βexp values showed the following trend:C4h (9.31×10–10mMW–1)>D2h (7.89×10–10mMW–1)>Cs (7.32× 10–10 mMW–1) > C2v (1.77 × 10–10 mMW–1). These results were similar to that obtained with the 4β-(4-tert-butylphenoxy) phthalocyanines as the C2v and Cs isomers were found to have the lowest βexp values compared to other symmetries. The 4β-(4-tert-butylphenoxy) phthalocyanine C4h isomer was found toshowbetter non-linear optical properties compared to all other isomers.

Keywords: Phthalocyanine, non-linear optical absorption, density functional theory, magnetic circular dichroism

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