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- W1973617915 abstract "The equilibrium geometries and UV-visible spectra of a series of donor-C60 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=1.34μm) 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 dimethylaniline-substituted dithienyl-ethylene-C60(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 C60, as well as within the three-dimensional conjugated sphere of C60." @default.
- W1973617915 created "2016-06-24" @default.
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- W1973617915 date "2010-08-26" @default.
- W1973617915 modified "2023-09-25" @default.
- W1973617915 title "Calculations on the Nonlinear Second-Order Optical Polarizabilities for Series of Donor-C60 Molecules" @default.
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- W1973617915 doi "https://doi.org/10.1002/cjoc.20030210607" @default.
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