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Turkish Journal of Chemistry

DOI

10.3906/kim-1406-39

Abstract

Density functional theory was employed to investigate a series of phthalocyanine derivatives, discovering the limitation when the expansion of the conjugated system was employed to improve the hyper-Rayleigh scattering response coefficient. Furthermore, an unusually C_{\infty v}-type octupolar population was found by electrostatic potential analysis. In addition, the dynamic and static hyper-Rayleigh scattering responses (\beta_{HRS}) were simulated using the coupled perturbed density functional theory, showing an increasing dynamic \beta_{HRS} value along with an increase in incident light energy.

First Page

1046

Last Page

1055

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