Numerical analyses on optical limiting performances of chloroindium phthalocyanines with different substituent positions

Optical limiting properties of two soluble chloroindium phthalocyanines with α- and β-alkoxyl substituents in nanosecond laser field have been studied by solving numerically the coupled singlet–triplet rate equation together with the paraxial wave field equation under the Crank–Nicholson scheme. Both transverse and longitudinal effects of the laser field on photophysical properties of the compounds are considered. Effective transfer time between the ground state and the lowest triplet state is defined in reformulated rate equations to characterize dynamics of singlet–triplet state population transfer. It is found that both phthalocyanines exhibit good nonlinear optical absorption abilities, while the compound with α-substituent shows enhanced optical limiting performance. Our ab-initio calculations reveal that the phthalocyanine with α-substituent has more obvious electron delocalization and lower frontier orbital transfer energies, which are responsible for its preferable photophysical properties. (paper)