The electronic and non-linear optical properties of oxo-titanium phthalocyanines

The valence electronic properties of some unsubstituted and peripherally su bstituted oxo-titanium phthalocyanines are reported. Semiempirical quantum chemical calculations show that the nature of peripheral substituents has a strong bearing on the valence electronic properties, including the state d ipole moments and absorption wavelength. The non-linear optical response wa s measured around the the Q-band resonance. The effect of different substit uents and substitution patterns on the non-linear behaviour of the samples was determined. The combined results suggest that tuning of electronic and optical properties is effectively achieved by functionalization of the edge s of the conjugated ring. Copyright (C) 1999 John Wiley & Sons, Ltd.