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The equilibrium geometries and UV visible spectra of a series of donor C 60 molecules were obtained by means of the AM1 and INDO/CI method, on the basis of accurate geometric and electronic structures. The nonlinear second order optical polarizabilities were calculated using the method INDO/SDCI combined with the Sum Over States (SOS) expression. The calculated β ( λ =1 34 μm) values are 28 81, 48 56, 57 33, 66 99, 70 85, 85 84, and 142 14 (×10 -30 esu) for the molecules A, B, C, D, E, F and G, respectively. The frontier orbitals were plot for the representative molecules in order to exhibit the intramolecular charge transfer. The results indicate that introduction of thienylethylene can enhancethe NLO response and the dimethyl~aniline substituted di~thienyl~ethylene C 60 (molecule G) possesses the largest NLO second order optical polarizability. The large β values can be attributed to the charge transfer between the substituents and C 60 , as well as within the three dimensional conjugated sphere of C 60 .
The equilibrium geometries and UV visible spectra of a series of donor C 60 molecules were obtained by the method of the AM1 and INDO / CI method, on the basis of accurate geometric and electronic structures. The nonlinear second order optical polarizabilities were calculated using the method INDO / SDCI combined with the Sum Over States (SOS) expression. The calculated β (λ = 1 34 μm) values are 28 81, 48 56, 57 33, 66 99, 70 85, 85 84, and 142 14 (× 10 - 30 esu) for the molecules A, B, C, D, E, F and G, respectively. The frontier orbitals were plot for the representative molecules in order to exhibit the intramolecular charge transfer. The results indicate that introduction of thienylethylene can enhance the NLO response and the dimethyl ~ aniline substituted di ~ thienyl ~ ethylene C 60 (molecule G) possesses the largest NLO second order optical polarizability. The large β values can be attributed to the charge transfer between the substituents C 60, as well as within the three dimensional conjugated sphere of C 60.