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• W2018589920 abstract "The equilibrium geometries of four asymmetric spirosilabifluorene derivatives are optimized by means of the DFT/B3LYP method with the 6-31G* basis sets in this paper. On the basis of the optimized structures, the electronic structure and second-order nonlinear optical properties are calculated by using time-dependent density-functional theory (TDDFT) based on the 6-31G* level combined with the sum-over-states (SOS) method. The results show that these compounds possess remarkably larger molecular second-order polarizabilities than typical organometallic and organic compounds, and replacement of a carbon atom with nitrogen within the conjugated substituent has a great influence on the second-order nonlinear optical properties. Analysis of the main contributions to the second-order polarizability suggests that charge transfer from the z-axis directions plays a key role in the nonlinear optical response. These compounds have a possibility to be excellent second-order nonlinear optical (NLO) materials from the standpoint of large β values, small dipole moment, high transparency, and small dispersion behaviors." @default.
• W2018589920 created "2016-06-24" @default.
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• W2018589920 date "2006-03-21" @default.
• W2018589920 modified "2023-10-16" @default.
• W2018589920 title "Theoretical Study on the Second-Order Nonlinear Optical Properties of Asymmetric Spirosilabifluorene Derivatives" @default.
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• W2018589920 doi "https://doi.org/10.1021/jp0600099" @default.
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