The equilibrium geometries of squaraines substituted by heptacyclic and benzo-fuzed heteroheptacyclic were obtained with ab initio calculation at RHF/6-31G~* level and the electronic spectra were examined using CIS/6-31G~* method. The linear polarizabilities, the first-and second-order hyperpolarizabilities of these squaraines were calculated using TDHF method. The calculated results showed that both the position of substitute and the type of hetero-atom affected the nonlinear optical properties dramaticall...
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