Author(s)

Ziran Chen¹, Yujin Zhang¹, Zhanrong He¹, Yonghua Guan², Yuan Li¹, Hongping Li^3*

¹Department of Architecture and Environment Engineering, Sichuan Vocational and Technical College, Suining, China.
²Department of Electronic and Electrical Engineering, Sichuan Vocational and Technical College, Suining, China.
³Institute for Energy Research, Jiangsu University, Zhenjiang, China.

Third-order nonlinear optical (NLO) materials have broad application prospects in high-density data storage, optical computer, modern laser technology, and other high-tech industries. The structures and frequencies of Dinaphtho[2,3-b:2’,3’-d]thiophene-5,7,12,13-tetraone (DNTTRA) and its 36 derivatives containing azobenzene were calculated by using density functional theory B3LYP and M06-2X methods at 6-311++g(d, p) level, respectively. Besides, the atomic charges of natural bond orbitals (NBO) were analyzed. The frontier orbitals and electron absorption spectra of A-G5 molecule were calculated by TD-DFT (TD-B3LYP/6-311++g(d, p) and TD-M06-2X/6-311++g(d, p)). The NLO properties were calculated by effective finite field FF method and self-compiled program. The results show that 36 molecules of these six series are D-π-A-π-D structures. The third-order NLO coefficients γ (second-order hyperpolarizability) of the D series molecules are the largest among the six series, reaching 10⁷ atomic units (10^-33 esu) of order of magnitude, showing good third-order NLO properties. Last, the third-order NLO properties of the azobenzene ring can be improved by introducing strong electron donor groups (e.g. -N(CH₃)₂ or -NHCH₃) in the azobenzene ring, so that the third-order NLO materials with good performance can be obtained.

Azobenzene, Dinaphtho[2, 3-b:2’, 3’-d]Thiophene-5, 7, 12, 13-Tetraone, Density Functional Theory, Electronic Absorption Spectra, Third-Order Nonlinear Optical Property

Chen, Z. , Zhang, Y. , He, Z. , Guan, Y. , Li, Y. and Li, H. (2020) Electronic Absorption Spectra and Third-Order Nonlinear Optical Property of Dinaphtho[2,3-b:2’,3’-d]Thiophene-5,7,12,13- Tetraone (DNTTRA) and Its Phenyldiazenyl Derivatives: DFT Calculations. Computational Chemistry, 8, 43-60. doi: 10.4236/cc.2020.84005.