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Updated: Jun 2, 2026

Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
Published on: October 18, 2018
Computational study of the electronic structures, UV-Vis spectra and static second-order nonlinear optical
Shuang Huang1, Ai-Min Ren, Lu-Yi Zou
1State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, People's Republic of China.
Abstract:
Using thiophene (which has a moderate resonance energy) as a spacer rather than benzene permits better π-electron delocalization and leads to a large nonlinear optical response. Thus, the nonlinear optical coefficients of a series of macrocyclic thiophene derivatives (C[3T_DA](n) with C(n) symmetry) were studied, and their electronic structures, UV-Vis spectra and static second-order nonlinear optical susceptibilities (β(0)) were computed. The calculated results showed that ΔE(H-L) increased and the UV-Vis spectrum redshifted as the number of C[3T_DA] units increased (one C[3T_DA] unit consists of trithiophene and diacetylene). The value of β(0) calculated by either the ZINDO-SOS or the FF method showed the same trend: the absolute value of β(0) increased as the number of units increased. The value of β(0) predicted by ZINDO-SOS was an order of magnitude larger than that predicted by the FF method. However, the results suggest that macrocyclic thiophene compounds potentially exhibit large static second-order nonlinear optical susceptibilities.
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