Abstract
The second-harmonic generation (SHG) response of unsubstituted subnaphthalocyanines (SubNcs) has been measured for the first time by electric field-induced second-harmonic generation (EFISH) (1.064 and 1.90 μm) and hyper-Rayleigh scattering (HRS) (1.064 μm) experiments. The quadratic hyperpolarizability derived from the experiments is significant (βHRS(0) = 34.7 × 10-30 esu) and similar to that also measured under the same conditions for the related unsubstituted subphthalocyanine (SubPc) molecule (βHRS(0) = 38.3 × 10-30 esu). To meaningfully discuss the nonlinear optical (NLO) data, semiempirical INDO/S calculations of the permanent dipole moments of the ground and excited states (Q band) have been performed. Moreover, the dipolar transition moments connecting the ground and degenerate excited states and the two excited states have been also determined. The calculations suggest that for those low-energy excited states responsible for the Q optical absorption band, the two molecules (SubPc and SubNc) beha...
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