科研之友
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摘要
This contribution reports the geometries, electronic structures, linear and nonlinear optical properties of a series of macrocyclic thiophene derivatives with different connecting pi-bridge and ring size in theory. It provides great optical properties that both OPA and TPA peaks shift red as Ne increases and in different window, which don't superimpose on each other, and the values of delta((1))(max) and delta((2))(max) enlarge, while the largest delta((2))(max) for C[6T_A_E](3) observed at long wavelength (725.9 nm) is 23 times larger than that of the unit C[6T_A_E]. Besides connecting bridge and ring size, several key parameters essentially influencing on NLO property were highlighted, including M-0k, M-kn, f(0k) x f(kn) and Ne. In addition, ICT impacting on the values of delta((2))(max) was analyzed by contour surfaces of the frontier orbitals and Delta Q of thiophene and bridge. More particularly, large negative value of Re gamma indicates their self-defocusing, implying it can be applied in self-defocusing optical power limiting materials.
